 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Zn_mut_NBO.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Zn_mut_NBO.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-11460.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     11463.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Zn_mut_NBO.chk
 --------------------------------------------------------------
 # b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom=connectivity
 --------------------------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -2.79472   1.97048  -2.32212 
 O                    -2.12636   0.90466  -2.15223 
 N                    -2.21934   3.20621  -2.25645 
 C                    -0.77687   3.4144   -2.11162 
 C                    -0.29176   3.50536  -0.6584 
 O                    -0.76347   2.73067   0.24017 
 N                     0.70608   4.38757  -0.42783 
 H                    -0.24265   2.53899  -2.50797 
 H                    -0.48917   4.30394  -2.68297 
 H                    -2.8144    4.0196   -2.36168 
 H                     1.06152   4.92444  -1.21131 
 C                     1.4709    4.44304   0.83337 
 H                     2.04976   5.37073   0.8531 
 H                     0.77957   4.44369   1.68224 
 H                     2.14703   3.58143   0.89176 
 C                    -4.27824   1.91507  -2.63181 
 H                    -4.42205   1.42547  -3.60209 
 H                    -4.78017   1.30035  -1.87769 
 H                    -4.75046   2.90208  -2.66621 
 Zn                   -0.68213   0.11558  -0.65796 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.794722    1.970478   -2.322115
      2          8           0       -2.126363    0.904663   -2.152230
      3          7           0       -2.219342    3.206211   -2.256453
      4          6           0       -0.776868    3.414398   -2.111622
      5          6           0       -0.291757    3.505355   -0.658402
      6          8           0       -0.763469    2.730667    0.240171
      7          7           0        0.706075    4.387572   -0.427834
      8          1           0       -0.242649    2.538988   -2.507969
      9          1           0       -0.489167    4.303938   -2.682973
     10          1           0       -2.814395    4.019598   -2.361678
     11          1           0        1.061520    4.924444   -1.211311
     12          6           0        1.470904    4.443036    0.833371
     13          1           0        2.049759    5.370734    0.853104
     14          1           0        0.779566    4.443688    1.682238
     15          1           0        2.147025    3.581429    0.891764
     16          6           0       -4.278240    1.915065   -2.631808
     17          1           0       -4.422053    1.425465   -3.602088
     18          1           0       -4.780167    1.300350   -1.877694
     19          1           0       -4.750460    2.902076   -2.666205
     20         30           0       -0.682132    0.115577   -0.657958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.269459   0.000000
     3  N    1.364701   2.305782   0.000000
     4  C    2.490170   2.849834   1.464599   0.000000
     5  C    3.374703   3.515807   2.521674   1.534749   0.000000
     6  O    3.356961   3.303839   2.928966   2.449204   1.276749
     7  N    4.656847   4.809044   3.646577   2.445676   1.351716
     8  H    2.621225   2.519116   2.101371   1.099465   2.087385
     9  H    3.300127   3.810140   2.092948   1.095671   2.185313
    10  H    2.049596   3.196885   1.013291   2.140166   3.086956
    11  H    4.983011   5.215991   3.848208   2.543712   2.037371
    12  C    5.853734   5.862954   4.969373   3.844939   2.492309
    13  H    6.716603   6.813062   5.707865   4.539457   3.353653
    14  H    5.909919   5.972626   5.102753   4.227919   2.739854
    15  H    6.111059   5.890061   5.396037   4.194923   2.890754
    16  C    1.516511   2.425177   2.459067   3.844242   4.723918
    17  H    2.140929   2.764691   3.135877   4.411884   5.481840
    18  H    2.142096   2.697149   3.214590   4.533247   5.147285
    19  H    2.193441   3.337621   2.582044   4.044684   4.926992
    20  Zn   3.266973   2.222905   3.803974   3.606152   3.412182
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.313250   0.000000
     8  H    2.803617   2.940119   0.000000
     9  H    3.330945   2.553674   1.790655   0.000000
    10  H    3.554892   4.033468   2.971108   2.364480   0.000000
    11  H    3.201569   1.014105   3.012072   2.226083   4.143043
    12  C    2.876894   1.476034   4.210251   4.028139   5.362036
    13  H    3.906391   2.100689   4.956887   4.481968   5.985013
    14  H    2.719367   2.112097   4.714938   4.547997   5.426755
    15  H    3.101507   2.113656   4.284321   4.500030   5.949165
    16  C    4.611625   5.984496   4.085414   4.479554   2.577765
    17  H    5.463675   6.719201   4.461440   4.959634   3.294345
    18  H    4.760780   6.460022   4.745581   5.299311   3.390105
    19  H    4.936851   6.082004   4.525178   4.485991   2.256089
    20  Zn   2.766215   4.497779   3.080358   4.656210   4.763464
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.140111   0.000000
    13  H    2.331866   1.093657   0.000000
    14  H    2.946736   1.094771   1.777714   0.000000
    15  H    2.721201   1.096775   1.792364   1.799523   0.000000
    16  C    6.291837   7.172918   8.008110   7.112407   7.515075
    17  H    6.930241   7.969064   8.791941   8.005661   8.245949
    18  H    6.906767   7.503482   8.406734   7.311930   7.801231
    19  H    6.323433   7.302531   8.045047   7.201855   7.790761
    20  Zn   5.145068   5.058313   6.112545   5.132799   4.734754
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096282   0.000000
    18  H    1.094757   1.765626   0.000000
    19  H    1.094699   1.778794   1.785541   0.000000
    20  Zn   4.479535   4.936671   4.436816   5.324371   0.000000
 Stoichiometry    C5H10N2O2Zn(2+)
 Framework group  C1[X(C5H10N2O2Zn)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.831623   -1.102399   -0.002213
      2          8           0        1.899939    0.111403   -0.367649
      3          7           0        0.694793   -1.842464   -0.151648
      4          6           0       -0.495784   -1.354308   -0.851133
      5          6           0       -1.510256   -0.635637    0.048763
      6          8           0       -1.122745    0.164658    0.964978
      7          7           0       -2.811476   -0.845607   -0.251031
      8          1           0       -0.199625   -0.581534   -1.574966
      9          1           0       -0.960405   -2.191270   -1.384158
     10          1           0        0.691668   -2.794120    0.196345
     11          1           0       -3.031089   -1.453795   -1.032239
     12          6           0       -3.919121   -0.060107    0.327579
     13          1           0       -4.862710   -0.566759    0.106150
     14          1           0       -3.799552   -0.002112    1.414255
     15          1           0       -3.925108    0.945373   -0.110472
     16          6           0        3.034320   -1.798995    0.604482
     17          1           0        3.830641   -1.855109   -0.146888
     18          1           0        3.413513   -1.200202    1.438840
     19          1           0        2.815670   -2.812139    0.956759
     20         30           0        0.699384    1.960945   -0.086279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1136020      0.6867733      0.4584549
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are   695 symmetry adapted cartesian basis functions of A   symmetry.
 There are   612 symmetry adapted basis functions of A   symmetry.
   612 basis functions,   861 primitive gaussians,   695 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       764.0739581030 Hartrees.
 NAtoms=   20 NActive=   20 NUniq=   20 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=   612 RedAO= T EigKep=  6.39D-06  NBF=   612
 NBsUse=   612 1.00D-06 EigRej= -1.00D+00 NBFU=   612
 ExpMin= 1.53D-02 ExpMax= 3.16D+05 ExpMxC= 1.12D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3PW91) =  -2235.12980280     A.U. after   18 cycles
            NFock= 18  Conv=0.61D-08     -V/T= 2.0018

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -347.66742 -42.61772 -37.61924 -37.61840 -37.61745
 Alpha  occ. eigenvalues --  -19.45778 -19.43336 -14.66884 -14.66545 -10.60483
 Alpha  occ. eigenvalues --  -10.59043 -10.52543 -10.46226 -10.44215  -5.26934
 Alpha  occ. eigenvalues --   -3.66349  -3.66155  -3.65958  -1.38050  -1.35550
 Alpha  occ. eigenvalues --   -1.25158  -1.24187  -1.07691  -1.02151  -0.97867
 Alpha  occ. eigenvalues --   -0.94059  -0.93691  -0.93684  -0.93567  -0.93392
 Alpha  occ. eigenvalues --   -0.91348  -0.89999  -0.83953  -0.83220  -0.81154
 Alpha  occ. eigenvalues --   -0.77568  -0.75938  -0.75565  -0.73095  -0.72599
 Alpha  occ. eigenvalues --   -0.71267  -0.67648  -0.67290  -0.66583  -0.66355
 Alpha  occ. eigenvalues --   -0.63020  -0.61465  -0.58402  -0.57943
 Alpha virt. eigenvalues --   -0.52762  -0.34598  -0.33177  -0.31853  -0.30606
 Alpha virt. eigenvalues --   -0.27728  -0.24036  -0.22643  -0.21263  -0.19434
 Alpha virt. eigenvalues --   -0.18413  -0.17636  -0.17276  -0.16850  -0.15968
 Alpha virt. eigenvalues --   -0.15321  -0.15014  -0.14537  -0.13702  -0.13269
 Alpha virt. eigenvalues --   -0.13138  -0.12459  -0.12378  -0.12001  -0.11417
 Alpha virt. eigenvalues --   -0.11022  -0.10396  -0.09938  -0.09340  -0.09104
 Alpha virt. eigenvalues --   -0.08869  -0.08048  -0.07786  -0.07045  -0.06809
 Alpha virt. eigenvalues --   -0.06455  -0.05906  -0.05392  -0.05251  -0.05142
 Alpha virt. eigenvalues --   -0.04420  -0.03989  -0.03735  -0.03100  -0.02770
 Alpha virt. eigenvalues --   -0.02436  -0.02235  -0.01724  -0.01572  -0.00739
 Alpha virt. eigenvalues --   -0.00662   0.00320   0.00556   0.01346   0.01640
 Alpha virt. eigenvalues --    0.02082   0.02975   0.03329   0.03659   0.04606
 Alpha virt. eigenvalues --    0.05153   0.05949   0.06035   0.06813   0.07273
 Alpha virt. eigenvalues --    0.07589   0.07973   0.08458   0.09283   0.09835
 Alpha virt. eigenvalues --    0.10432   0.10829   0.11326   0.11848   0.12445
 Alpha virt. eigenvalues --    0.13163   0.14178   0.14484   0.15514   0.16400
 Alpha virt. eigenvalues --    0.17068   0.17784   0.18015   0.19519   0.19922
 Alpha virt. eigenvalues --    0.20417   0.20973   0.22175   0.22931   0.23412
 Alpha virt. eigenvalues --    0.24894   0.26025   0.26407   0.26777   0.27634
 Alpha virt. eigenvalues --    0.28264   0.28601   0.29248   0.29418   0.30812
 Alpha virt. eigenvalues --    0.31063   0.31503   0.31950   0.32320   0.33197
 Alpha virt. eigenvalues --    0.33697   0.34282   0.34546   0.35286   0.35650
 Alpha virt. eigenvalues --    0.36146   0.37088   0.37268   0.38771   0.39345
 Alpha virt. eigenvalues --    0.39942   0.41068   0.41619   0.42985   0.43205
 Alpha virt. eigenvalues --    0.44404   0.45612   0.46144   0.46928   0.48093
 Alpha virt. eigenvalues --    0.48262   0.49619   0.50478   0.51064   0.52594
 Alpha virt. eigenvalues --    0.53338   0.54145   0.54490   0.55249   0.56763
 Alpha virt. eigenvalues --    0.57541   0.58028   0.58787   0.59295   0.59992
 Alpha virt. eigenvalues --    0.60691   0.61406   0.62525   0.63626   0.64488
 Alpha virt. eigenvalues --    0.65383   0.66091   0.67323   0.67571   0.68222
 Alpha virt. eigenvalues --    0.68631   0.69486   0.70404   0.71146   0.71447
 Alpha virt. eigenvalues --    0.71751   0.72727   0.73961   0.75409   0.76109
 Alpha virt. eigenvalues --    0.77258   0.77781   0.79268   0.80309   0.80353
 Alpha virt. eigenvalues --    0.81341   0.82943   0.83539   0.85283   0.85612
 Alpha virt. eigenvalues --    0.87368   0.88744   0.89819   0.92130   0.92913
 Alpha virt. eigenvalues --    0.94131   0.96419   0.97070   0.98696   1.00262
 Alpha virt. eigenvalues --    1.01995   1.03265   1.04389   1.07511   1.09005
 Alpha virt. eigenvalues --    1.10303   1.12222   1.12849   1.14340   1.15458
 Alpha virt. eigenvalues --    1.16452   1.17261   1.19269   1.21583   1.23387
 Alpha virt. eigenvalues --    1.25262   1.27460   1.28614   1.28741   1.31032
 Alpha virt. eigenvalues --    1.31626   1.32555   1.35948   1.37573   1.38549
 Alpha virt. eigenvalues --    1.39691   1.40010   1.42156   1.43802   1.44492
 Alpha virt. eigenvalues --    1.45560   1.46129   1.46649   1.47827   1.48343
 Alpha virt. eigenvalues --    1.49331   1.49556   1.51005   1.51927   1.52632
 Alpha virt. eigenvalues --    1.53631   1.54144   1.54953   1.55704   1.56572
 Alpha virt. eigenvalues --    1.57622   1.59379   1.61053   1.62158   1.64391
 Alpha virt. eigenvalues --    1.66762   1.68710   1.69417   1.70524   1.72055
 Alpha virt. eigenvalues --    1.73539   1.74402   1.75785   1.76549   1.79177
 Alpha virt. eigenvalues --    1.80077   1.82161   1.84935   1.86957   1.88666
 Alpha virt. eigenvalues --    1.89086   1.92264   1.93228   1.94539   1.96122
 Alpha virt. eigenvalues --    1.97114   1.99065   2.01112   2.03000   2.05468
 Alpha virt. eigenvalues --    2.07429   2.07865   2.10997   2.12448   2.15188
 Alpha virt. eigenvalues --    2.19474   2.20126   2.20786   2.23228   2.26647
 Alpha virt. eigenvalues --    2.27955   2.29562   2.31650   2.32111   2.33045
 Alpha virt. eigenvalues --    2.35429   2.35547   2.37112   2.38148   2.39279
 Alpha virt. eigenvalues --    2.40747   2.42635   2.44466   2.46963   2.48836
 Alpha virt. eigenvalues --    2.50969   2.53127   2.53985   2.56200   2.56587
 Alpha virt. eigenvalues --    2.58220   2.59139   2.59795   2.61784   2.62841
 Alpha virt. eigenvalues --    2.64634   2.65978   2.67660   2.71046   2.72012
 Alpha virt. eigenvalues --    2.72728   2.73454   2.74660   2.76974   2.78214
 Alpha virt. eigenvalues --    2.80047   2.81510   2.85378   2.86210   2.86273
 Alpha virt. eigenvalues --    2.87432   2.88075   2.88796   2.90125   2.92306
 Alpha virt. eigenvalues --    2.92582   2.93200   2.96520   2.97549   2.97874
 Alpha virt. eigenvalues --    2.99226   3.03189   3.03856   3.05003   3.06754
 Alpha virt. eigenvalues --    3.07379   3.10418   3.11420   3.12622   3.14994
 Alpha virt. eigenvalues --    3.18738   3.18893   3.22769   3.23603   3.25005
 Alpha virt. eigenvalues --    3.25743   3.26859   3.28305   3.30208   3.31550
 Alpha virt. eigenvalues --    3.32558   3.36721   3.40614   3.41355   3.41723
 Alpha virt. eigenvalues --    3.44089   3.45607   3.49364   3.50391   3.51271
 Alpha virt. eigenvalues --    3.53278   3.55837   3.58767   3.59166   3.61472
 Alpha virt. eigenvalues --    3.66803   3.67320   3.69245   3.71135   3.72680
 Alpha virt. eigenvalues --    3.75836   3.77987   3.80131   3.82202   3.84077
 Alpha virt. eigenvalues --    3.85861   3.88962   3.89205   3.89817   3.92082
 Alpha virt. eigenvalues --    3.94154   3.95676   3.97941   4.00248   4.02089
 Alpha virt. eigenvalues --    4.02788   4.06487   4.09942   4.14201   4.14940
 Alpha virt. eigenvalues --    4.21654   4.22192   4.23920   4.30282   4.30514
 Alpha virt. eigenvalues --    4.34946   4.36629   4.38021   4.41345   4.42373
 Alpha virt. eigenvalues --    4.43499   4.45684   4.47939   4.50363   4.54459
 Alpha virt. eigenvalues --    4.54707   4.57092   4.58188   4.58873   4.59136
 Alpha virt. eigenvalues --    4.59815   4.61584   4.62014   4.62484   4.62763
 Alpha virt. eigenvalues --    4.63867   4.64448   4.65306   4.66461   4.66993
 Alpha virt. eigenvalues --    4.68504   4.69332   4.72293   4.73457   4.74742
 Alpha virt. eigenvalues --    4.75619   4.77262   4.79296   4.81765   4.83702
 Alpha virt. eigenvalues --    4.84714   4.88955   4.94820   4.96000   4.97388
 Alpha virt. eigenvalues --    5.00834   5.03283   5.05131   5.05452   5.07147
 Alpha virt. eigenvalues --    5.07572   5.10080   5.12570   5.12713   5.22837
 Alpha virt. eigenvalues --    5.23842   5.25290   5.26312   5.31909   5.34455
 Alpha virt. eigenvalues --    5.37426   5.41257   5.56287   5.59850   5.74702
 Alpha virt. eigenvalues --    5.76744   5.84564   5.86175   5.89421   5.93835
 Alpha virt. eigenvalues --    6.30055   6.30307   6.30445   6.30640   6.30661
 Alpha virt. eigenvalues --    6.30799   6.31165   6.31900   6.33797   6.34779
 Alpha virt. eigenvalues --    6.36319   6.64031   6.65512   6.92290   6.93586
 Alpha virt. eigenvalues --    7.05832   7.09649   7.22878   7.24571   7.27079
 Alpha virt. eigenvalues --    7.29443   7.31246   7.32756   7.40642   7.44103
 Alpha virt. eigenvalues --    7.44536   7.47075   7.47258   7.50674   7.52813
 Alpha virt. eigenvalues --    7.55458   7.57042   7.59431   7.62828   7.62952
 Alpha virt. eigenvalues --    7.63577   7.67046   7.77218   7.88013   7.93717
 Alpha virt. eigenvalues --    8.03683   8.06190   8.06932   8.09900   8.12237
 Alpha virt. eigenvalues --    8.14218   8.18438   8.19635   8.20466   8.22323
 Alpha virt. eigenvalues --    8.22645   8.25655   8.34563   8.35793   8.38242
 Alpha virt. eigenvalues --    8.39548   8.41165   8.41913   8.42263   8.44662
 Alpha virt. eigenvalues --    8.46210   8.59204   8.63294   8.99599   9.01205
 Alpha virt. eigenvalues --    9.17760   9.20110   9.25045   9.43416   9.48767
 Alpha virt. eigenvalues --    9.49626   9.53333   9.53690   9.92945  10.09561
 Alpha virt. eigenvalues --   10.12836  10.29690  10.31475  10.33241  10.34306
 Alpha virt. eigenvalues --   10.57486  10.58577  11.07677  11.09826  11.25961
 Alpha virt. eigenvalues --   11.27342  14.09451  14.13486  14.14443  14.15702
 Alpha virt. eigenvalues --   14.31132  14.31933  14.45373  14.47075  14.74507
 Alpha virt. eigenvalues --   14.76064  15.03687  15.03951  15.05430  15.06756
 Alpha virt. eigenvalues --   15.08624  15.10851  15.18075  24.72598  24.74301
 Alpha virt. eigenvalues --   25.57406  25.89445  25.91653  33.90556  36.46213
 Alpha virt. eigenvalues --   36.47293  44.07069  44.19470  44.22509  50.03301
 Alpha virt. eigenvalues --   50.05440 187.35008 978.80252
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.500681   0.229574   0.287100  -0.073439  -0.053047   0.008652
     2  O    0.229574   8.527103  -0.131306   0.025031  -0.044249  -0.006154
     3  N    0.287100  -0.131306   7.694403   0.030604  -0.074852   0.015983
     4  C   -0.073439   0.025031   0.030604   5.929226  -0.683634  -0.048206
     5  C   -0.053047  -0.044249  -0.074852  -0.683634   5.692498   0.252471
     6  O    0.008652  -0.006154   0.015983  -0.048206   0.252471   8.639354
     7  N   -0.017793  -0.001569   0.006443  -0.286999   0.162038  -0.233551
     8  H    0.004559  -0.002758   0.027299   0.369239  -0.064751  -0.002456
     9  H    0.008091   0.005139  -0.080686   0.524824  -0.112802  -0.000113
    10  H   -0.042761   0.003996   0.305808  -0.001183  -0.006116   0.002685
    11  H   -0.001820  -0.000536   0.003156   0.001853  -0.034601   0.001427
    12  C   -0.004646  -0.000854   0.003288  -0.036441  -0.073254  -0.016710
    13  H    0.000265  -0.000013   0.000079  -0.006850   0.017185   0.000787
    14  H   -0.000247  -0.000072   0.000060   0.014753  -0.000304   0.005257
    15  H   -0.000277   0.000018  -0.000552  -0.006447   0.002944  -0.004552
    16  C   -0.521502  -0.145893  -0.264688  -0.125667  -0.034781   0.001988
    17  H   -0.008684  -0.004517   0.005443   0.013229  -0.002738  -0.000249
    18  H   -0.080343  -0.011763   0.006393   0.000342   0.004490  -0.000143
    19  H   -0.068393   0.009548  -0.044351  -0.014947  -0.003876   0.000597
    20  Zn   0.059201   0.115052  -0.025892  -0.055892   0.003128   0.065650
               7          8          9         10         11         12
     1  C   -0.017793   0.004559   0.008091  -0.042761  -0.001820  -0.004646
     2  O   -0.001569  -0.002758   0.005139   0.003996  -0.000536  -0.000854
     3  N    0.006443   0.027299  -0.080686   0.305808   0.003156   0.003288
     4  C   -0.286999   0.369239   0.524824  -0.001183   0.001853  -0.036441
     5  C    0.162038  -0.064751  -0.112802  -0.006116  -0.034601  -0.073254
     6  O   -0.233551  -0.002456  -0.000113   0.002685   0.001427  -0.016710
     7  N    7.913055  -0.020722  -0.009578   0.004902   0.321646   0.051097
     8  H   -0.020722   0.742030  -0.068340  -0.011198   0.000986   0.001275
     9  H   -0.009578  -0.068340   0.736220   0.000427  -0.002210  -0.002756
    10  H    0.004902  -0.011198   0.000427   0.479641   0.001038   0.001569
    11  H    0.321646   0.000986  -0.002210   0.001038   0.433687  -0.051998
    12  C    0.051097   0.001275  -0.002756   0.001569  -0.051998   4.449394
    13  H   -0.058572  -0.000168   0.002365  -0.000163  -0.003418   0.446029
    14  H   -0.044995  -0.000824   0.001987  -0.000239  -0.008059   0.374790
    15  H   -0.026056   0.001019  -0.002317   0.000021   0.010592   0.374031
    16  C   -0.002149  -0.006490   0.010640  -0.060965  -0.000808  -0.001569
    17  H    0.000009  -0.000244  -0.000160   0.000377   0.000034  -0.000035
    18  H   -0.000144   0.000146  -0.000448  -0.000488   0.000028  -0.000012
    19  H    0.000107   0.000210   0.001817  -0.003124  -0.000151   0.000044
    20  Zn  -0.001924   0.012400   0.000760  -0.002545  -0.000159  -0.000043
              13         14         15         16         17         18
     1  C    0.000265  -0.000247  -0.000277  -0.521502  -0.008684  -0.080343
     2  O   -0.000013  -0.000072   0.000018  -0.145893  -0.004517  -0.011763
     3  N    0.000079   0.000060  -0.000552  -0.264688   0.005443   0.006393
     4  C   -0.006850   0.014753  -0.006447  -0.125667   0.013229   0.000342
     5  C    0.017185  -0.000304   0.002944  -0.034781  -0.002738   0.004490
     6  O    0.000787   0.005257  -0.004552   0.001988  -0.000249  -0.000143
     7  N   -0.058572  -0.044995  -0.026056  -0.002149   0.000009  -0.000144
     8  H   -0.000168  -0.000824   0.001019  -0.006490  -0.000244   0.000146
     9  H    0.002365   0.001987  -0.002317   0.010640  -0.000160  -0.000448
    10  H   -0.000163  -0.000239   0.000021  -0.060965   0.000377  -0.000488
    11  H   -0.003418  -0.008059   0.010592  -0.000808   0.000034   0.000028
    12  C    0.446029   0.374790   0.374031  -0.001569  -0.000035  -0.000012
    13  H    0.710460  -0.053108  -0.065660  -0.000017   0.000000  -0.000002
    14  H   -0.053108   0.700475  -0.027238  -0.000040  -0.000008   0.000016
    15  H   -0.065660  -0.027238   0.707134   0.000022   0.000004   0.000003
    16  C   -0.000017  -0.000040   0.000022   5.833064   0.363332   0.439939
    17  H    0.000000  -0.000008   0.000004   0.363332   0.622509  -0.027286
    18  H   -0.000002   0.000016   0.000003   0.439939  -0.027286   0.661987
    19  H    0.000013  -0.000014   0.000002   0.484440  -0.040517  -0.045043
    20  Zn   0.000196   0.000355  -0.000844   0.045566  -0.001014   0.001188
              19         20
     1  C   -0.068393   0.059201
     2  O    0.009548   0.115052
     3  N   -0.044351  -0.025892
     4  C   -0.014947  -0.055892
     5  C   -0.003876   0.003128
     6  O    0.000597   0.065650
     7  N    0.000107  -0.001924
     8  H    0.000210   0.012400
     9  H    0.001817   0.000760
    10  H   -0.003124  -0.002545
    11  H   -0.000151  -0.000159
    12  C    0.000044  -0.000043
    13  H    0.000013   0.000196
    14  H   -0.000014   0.000355
    15  H    0.000002  -0.000844
    16  C    0.484440   0.045566
    17  H   -0.040517  -0.001014
    18  H   -0.045043   0.001188
    19  H    0.730102   0.000674
    20  Zn   0.000674  28.623010
 Mulliken charges:
               1
     1  C    0.774828
     2  O   -0.565779
     3  N   -0.763730
     4  C    0.430603
     5  C    1.054253
     6  O   -0.682717
     7  N   -0.755245
     8  H    0.018787
     9  H   -0.012859
    10  H    0.328316
    11  H    0.329312
    12  C    0.486802
    13  H    0.010594
    14  H    0.037454
    15  H    0.038152
    16  C   -0.014423
    17  H    0.080515
    18  H    0.051140
    19  H   -0.007138
    20  Zn   1.161135
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.774828
     2  O   -0.565779
     3  N   -0.435414
     4  C    0.436532
     5  C    1.054253
     6  O   -0.682717
     7  N   -0.425933
    12  C    0.573001
    16  C    0.110094
    20  Zn   1.161135
 Electronic spatial extent (au):  <R**2>=           2324.7987
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.1062    Y=              1.2600    Z=             -2.0821  Tot=              2.6733
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.0012   YY=            -14.5370   ZZ=            -57.3912
   XY=              3.3816   XZ=              7.3092   YZ=             -0.1586
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             17.9753   YY=             12.4395   ZZ=            -30.4147
   XY=              3.3816   XZ=              7.3092   YZ=             -0.1586
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -63.7395  YYY=             79.8980  ZZZ=             -5.3716  XYY=             40.6882
  XXY=            -23.2649  XXZ=              7.7635  XZZ=              5.5908  YZZ=             18.4982
  YYZ=             -4.1046  XYZ=            -13.1163
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -967.9762 YYYY=           -435.4601 ZZZZ=           -156.9603 XXXY=             13.1410
 XXXZ=             24.4706 YYYX=             57.4577 YYYZ=            -17.9617 ZZZX=              4.5387
 ZZZY=             -1.5833 XXYY=           -293.5091 XXZZ=           -278.2965 YYZZ=           -127.9944
 XXYZ=              3.3154 YYXZ=             29.0434 ZZXY=             24.9008
 N-N= 7.640739581030D+02 E-N=-6.819899014710D+03  KE= 2.231052554188D+03
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 5h8x                                                            

 Storage needed:   1126470 in NPA,   1500493 in NBO ( 805304168 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     1.99936     -10.48541
     2    C    1  S      Val( 2S)     0.81547      -0.47759
     3    C    1  S      Ryd( 3S)     0.00375       0.56411
     4    C    1  S      Ryd( 5S)     0.00006      14.88137
     5    C    1  S      Ryd( 4S)     0.00003       6.63964
     6    C    1  px     Val( 2p)     0.90266      -0.36437
     7    C    1  px     Ryd( 4p)     0.00405       0.91239
     8    C    1  px     Ryd( 3p)     0.00004       0.57275
     9    C    1  px     Ryd( 5p)     0.00009       2.49757
    10    C    1  py     Val( 2p)     0.76239      -0.34519
    11    C    1  py     Ryd( 4p)     0.01076       0.78853
    12    C    1  py     Ryd( 3p)     0.00013       0.45186
    13    C    1  py     Ryd( 5p)     0.00013       2.61814
    14    C    1  pz     Val( 2p)     0.73320      -0.42371
    15    C    1  pz     Ryd( 4p)     0.00233       0.54493
    16    C    1  pz     Ryd( 3p)     0.00022       0.43303
    17    C    1  pz     Ryd( 5p)     0.00005       2.38543
    18    C    1  dxy    Ryd( 3d)     0.00447       1.88396
    19    C    1  dxy    Ryd( 4d)     0.00040       2.61064
    20    C    1  dxy    Ryd( 5d)     0.00002       7.38725
    21    C    1  dxz    Ryd( 3d)     0.00096       1.54297
    22    C    1  dxz    Ryd( 4d)     0.00066       2.01382
    23    C    1  dxz    Ryd( 5d)     0.00002       6.96188
    24    C    1  dyz    Ryd( 3d)     0.00227       1.41390
    25    C    1  dyz    Ryd( 4d)     0.00053       1.91513
    26    C    1  dyz    Ryd( 5d)     0.00001       6.91296
    27    C    1  dx2y2  Ryd( 3d)     0.00141       1.96279
    28    C    1  dx2y2  Ryd( 4d)     0.00054       2.48714
    29    C    1  dx2y2  Ryd( 5d)     0.00003       7.34565
    30    C    1  dz2    Ryd( 3d)     0.00128       1.34720
    31    C    1  dz2    Ryd( 4d)     0.00044       1.95819
    32    C    1  dz2    Ryd( 5d)     0.00001       6.84572
    33    C    1  f(0)   Ryd( 4f)     0.00008       3.29986
    34    C    1  f(C1)  Ryd( 4f)     0.00004       3.30000
    35    C    1  f(S1)  Ryd( 4f)     0.00009       3.34384
    36    C    1  f(C2)  Ryd( 4f)     0.00005       3.57472
    37    C    1  f(S2)  Ryd( 4f)     0.00010       3.51927
    38    C    1  f(C3)  Ryd( 4f)     0.00010       4.17059
    39    C    1  f(S3)  Ryd( 4f)     0.00006       3.81119

    40    O    2  S      Cor( 1S)     1.99968     -19.23116
    41    O    2  S      Val( 2S)     1.70354      -1.23977
    42    O    2  S      Ryd( 3S)     0.00083       1.13944
    43    O    2  S      Ryd( 4S)     0.00011       1.29977
    44    O    2  S      Ryd( 5S)     0.00000      49.17645
    45    O    2  px     Val( 2p)     1.77672      -0.62029
    46    O    2  px     Ryd( 3p)     0.00448       0.32737
    47    O    2  px     Ryd( 4p)     0.00016       1.24954
    48    O    2  px     Ryd( 5p)     0.00002       5.02581
    49    O    2  py     Val( 2p)     1.57080      -0.66588
    50    O    2  py     Ryd( 3p)     0.00328       0.42152
    51    O    2  py     Ryd( 4p)     0.00018       1.45791
    52    O    2  py     Ryd( 5p)     0.00007       5.37756
    53    O    2  pz     Val( 2p)     1.68389      -0.61743
    54    O    2  pz     Ryd( 3p)     0.00177       0.24483
    55    O    2  pz     Ryd( 4p)     0.00010       0.94268
    56    O    2  pz     Ryd( 5p)     0.00002       4.90364
    57    O    2  dxy    Ryd( 3d)     0.00403       1.05677
    58    O    2  dxy    Ryd( 4d)     0.00028       3.53918
    59    O    2  dxy    Ryd( 5d)     0.00000      14.09431
    60    O    2  dxz    Ryd( 3d)     0.00204       0.83281
    61    O    2  dxz    Ryd( 4d)     0.00007       3.25609
    62    O    2  dxz    Ryd( 5d)     0.00000      13.97954
    63    O    2  dyz    Ryd( 3d)     0.00354       1.01679
    64    O    2  dyz    Ryd( 4d)     0.00014       3.41192
    65    O    2  dyz    Ryd( 5d)     0.00000      14.07185
    66    O    2  dx2y2  Ryd( 3d)     0.00312       1.23706
    67    O    2  dx2y2  Ryd( 4d)     0.00040       3.52933
    68    O    2  dx2y2  Ryd( 5d)     0.00000      14.10750
    69    O    2  dz2    Ryd( 3d)     0.00299       0.91509
    70    O    2  dz2    Ryd( 4d)     0.00030       3.32946
    71    O    2  dz2    Ryd( 5d)     0.00000      14.01726
    72    O    2  f(0)   Ryd( 4f)     0.00007       4.95734
    73    O    2  f(C1)  Ryd( 4f)     0.00001       4.77088
    74    O    2  f(S1)  Ryd( 4f)     0.00014       5.17873
    75    O    2  f(C2)  Ryd( 4f)     0.00016       5.13276
    76    O    2  f(S2)  Ryd( 4f)     0.00003       4.98109
    77    O    2  f(C3)  Ryd( 4f)     0.00014       5.32991
    78    O    2  f(S3)  Ryd( 4f)     0.00017       5.20251

    79    N    3  S      Cor( 1S)     1.99928     -14.49992
    80    N    3  S      Val( 2S)     1.27217      -0.87126
    81    N    3  S      Ryd( 4S)     0.00075       1.65369
    82    N    3  S      Ryd( 3S)     0.00003       1.08076
    83    N    3  S      Ryd( 5S)     0.00000      34.87584
    84    N    3  px     Val( 2p)     1.31103      -0.55691
    85    N    3  px     Ryd( 4p)     0.00142       1.32112
    86    N    3  px     Ryd( 3p)     0.00014       0.95183
    87    N    3  px     Ryd( 5p)     0.00006       4.46315
    88    N    3  py     Val( 2p)     1.41759      -0.56333
    89    N    3  py     Ryd( 4p)     0.00258       0.84497
    90    N    3  py     Ryd( 3p)     0.00006       0.57984
    91    N    3  py     Ryd( 5p)     0.00002       4.56516
    92    N    3  pz     Val( 2p)     1.54118      -0.56527
    93    N    3  pz     Ryd( 4p)     0.00225       0.70280
    94    N    3  pz     Ryd( 3p)     0.00018       0.58638
    95    N    3  pz     Ryd( 5p)     0.00001       4.03931
    96    N    3  dxy    Ryd( 3d)     0.00194       2.19045
    97    N    3  dxy    Ryd( 4d)     0.00010       2.94634
    98    N    3  dxy    Ryd( 5d)     0.00001      10.30518
    99    N    3  dxz    Ryd( 3d)     0.00119       1.27463
   100    N    3  dxz    Ryd( 4d)     0.00014       2.56632
   101    N    3  dxz    Ryd( 5d)     0.00001      10.15965
   102    N    3  dyz    Ryd( 3d)     0.00124       1.12303
   103    N    3  dyz    Ryd( 4d)     0.00007       2.61270
   104    N    3  dyz    Ryd( 5d)     0.00001      10.10451
   105    N    3  dx2y2  Ryd( 3d)     0.00106       1.48219
   106    N    3  dx2y2  Ryd( 4d)     0.00030       2.80801
   107    N    3  dx2y2  Ryd( 5d)     0.00001      10.40296
   108    N    3  dz2    Ryd( 3d)     0.00109       1.13490
   109    N    3  dz2    Ryd( 4d)     0.00009       2.50402
   110    N    3  dz2    Ryd( 5d)     0.00001      10.03124
   111    N    3  f(0)   Ryd( 4f)     0.00020       3.97051
   112    N    3  f(C1)  Ryd( 4f)     0.00016       4.03909
   113    N    3  f(S1)  Ryd( 4f)     0.00013       3.96000
   114    N    3  f(C2)  Ryd( 4f)     0.00009       4.25316
   115    N    3  f(S2)  Ryd( 4f)     0.00015       4.14579
   116    N    3  f(C3)  Ryd( 4f)     0.00005       4.51057
   117    N    3  f(S3)  Ryd( 4f)     0.00012       4.45734

   118    C    4  S      Cor( 1S)     1.99913     -10.39578
   119    C    4  S      Val( 2S)     1.03834      -0.57111
   120    C    4  S      Ryd( 4S)     0.00238       1.00567
   121    C    4  S      Ryd( 3S)     0.00002       0.68344
   122    C    4  S      Ryd( 5S)     0.00001      22.52354
   123    C    4  px     Val( 2p)     0.95463      -0.40879
   124    C    4  px     Ryd( 3p)     0.00432       0.88230
   125    C    4  px     Ryd( 4p)     0.00018       1.42964
   126    C    4  px     Ryd( 5p)     0.00012       1.70610
   127    C    4  py     Val( 2p)     1.18035      -0.42955
   128    C    4  py     Ryd( 3p)     0.00526       0.75032
   129    C    4  py     Ryd( 5p)     0.00012       1.73827
   130    C    4  py     Ryd( 4p)     0.00004       1.56871
   131    C    4  pz     Val( 2p)     1.08278      -0.42653
   132    C    4  pz     Ryd( 3p)     0.00147       0.71846
   133    C    4  pz     Ryd( 5p)     0.00024       1.53269
   134    C    4  pz     Ryd( 4p)     0.00011       1.46051
   135    C    4  dxy    Ryd( 3d)     0.00164       1.49815
   136    C    4  dxy    Ryd( 4d)     0.00041       2.53671
   137    C    4  dxy    Ryd( 5d)     0.00002       6.71547
   138    C    4  dxz    Ryd( 3d)     0.00194       1.72439
   139    C    4  dxz    Ryd( 4d)     0.00040       2.35906
   140    C    4  dxz    Ryd( 5d)     0.00001       6.83848
   141    C    4  dyz    Ryd( 3d)     0.00135       1.38400
   142    C    4  dyz    Ryd( 4d)     0.00023       2.68668
   143    C    4  dyz    Ryd( 5d)     0.00001       6.88796
   144    C    4  dx2y2  Ryd( 3d)     0.00099       1.30503
   145    C    4  dx2y2  Ryd( 4d)     0.00032       2.40489
   146    C    4  dx2y2  Ryd( 5d)     0.00003       6.49589
   147    C    4  dz2    Ryd( 3d)     0.00037       1.17660
   148    C    4  dz2    Ryd( 4d)     0.00021       2.33778
   149    C    4  dz2    Ryd( 5d)     0.00002       6.27609
   150    C    4  f(0)   Ryd( 4f)     0.00001       3.54102
   151    C    4  f(C1)  Ryd( 4f)     0.00004       3.48155
   152    C    4  f(S1)  Ryd( 4f)     0.00002       3.54414
   153    C    4  f(C2)  Ryd( 4f)     0.00006       3.63213
   154    C    4  f(S2)  Ryd( 4f)     0.00011       3.71607
   155    C    4  f(C3)  Ryd( 4f)     0.00002       3.61153
   156    C    4  f(S3)  Ryd( 4f)     0.00003       3.64038

   157    C    5  S      Cor( 1S)     1.99930     -10.47325
   158    C    5  S      Val( 2S)     0.80986      -0.47723
   159    C    5  S      Ryd( 3S)     0.00465       0.57483
   160    C    5  S      Ryd( 5S)     0.00005      16.73424
   161    C    5  S      Ryd( 4S)     0.00003       4.92757
   162    C    5  px     Val( 2p)     0.87863      -0.35254
   163    C    5  px     Ryd( 4p)     0.00613       0.96392
   164    C    5  px     Ryd( 3p)     0.00011       0.51409
   165    C    5  px     Ryd( 5p)     0.00014       2.39309
   166    C    5  py     Val( 2p)     0.81134      -0.40884
   167    C    5  py     Ryd( 4p)     0.00594       0.65714
   168    C    5  py     Ryd( 3p)     0.00021       0.38142
   169    C    5  py     Ryd( 5p)     0.00015       2.38140
   170    C    5  pz     Val( 2p)     0.80698      -0.39043
   171    C    5  pz     Ryd( 4p)     0.00787       0.72618
   172    C    5  pz     Ryd( 3p)     0.00024       0.45230
   173    C    5  pz     Ryd( 5p)     0.00009       2.28348
   174    C    5  dxy    Ryd( 3d)     0.00130       1.79934
   175    C    5  dxy    Ryd( 4d)     0.00061       1.95489
   176    C    5  dxy    Ryd( 5d)     0.00002       7.05200
   177    C    5  dxz    Ryd( 3d)     0.00259       1.89825
   178    C    5  dxz    Ryd( 4d)     0.00047       2.20326
   179    C    5  dxz    Ryd( 5d)     0.00002       7.22817
   180    C    5  dyz    Ryd( 3d)     0.00073       1.62236
   181    C    5  dyz    Ryd( 4d)     0.00065       1.96317
   182    C    5  dyz    Ryd( 5d)     0.00001       7.02190
   183    C    5  dx2y2  Ryd( 3d)     0.00162       1.82097
   184    C    5  dx2y2  Ryd( 4d)     0.00054       2.15690
   185    C    5  dx2y2  Ryd( 5d)     0.00001       7.02857
   186    C    5  dz2    Ryd( 3d)     0.00188       1.63919
   187    C    5  dz2    Ryd( 4d)     0.00026       1.80718
   188    C    5  dz2    Ryd( 5d)     0.00001       6.82835
   189    C    5  f(0)   Ryd( 4f)     0.00006       3.38867
   190    C    5  f(C1)  Ryd( 4f)     0.00004       3.55745
   191    C    5  f(S1)  Ryd( 4f)     0.00009       3.41449
   192    C    5  f(C2)  Ryd( 4f)     0.00010       3.70047
   193    C    5  f(S2)  Ryd( 4f)     0.00010       3.67800
   194    C    5  f(C3)  Ryd( 4f)     0.00003       3.49803
   195    C    5  f(S3)  Ryd( 4f)     0.00003       3.56063

   196    O    6  S      Cor( 1S)     1.99977     -19.19281
   197    O    6  S      Val( 2S)     1.73074      -1.22195
   198    O    6  S      Ryd( 4S)     0.00038       1.54145
   199    O    6  S      Ryd( 3S)     0.00014       1.12866
   200    O    6  S      Ryd( 5S)     0.00000      49.29199
   201    O    6  px     Val( 2p)     1.82322      -0.58774
   202    O    6  px     Ryd( 3p)     0.00303       0.45577
   203    O    6  px     Ryd( 4p)     0.00015       1.18039
   204    O    6  px     Ryd( 5p)     0.00001       5.15252
   205    O    6  py     Val( 2p)     1.53334      -0.58958
   206    O    6  py     Ryd( 3p)     0.00087       0.33112
   207    O    6  py     Ryd( 4p)     0.00010       1.24846
   208    O    6  py     Ryd( 5p)     0.00002       5.08506
   209    O    6  pz     Val( 2p)     1.51834      -0.58556
   210    O    6  pz     Ryd( 3p)     0.00187       0.30922
   211    O    6  pz     Ryd( 4p)     0.00017       1.38887
   212    O    6  pz     Ryd( 5p)     0.00003       5.12333
   213    O    6  dxy    Ryd( 3d)     0.00137       0.96995
   214    O    6  dxy    Ryd( 4d)     0.00012       3.32543
   215    O    6  dxy    Ryd( 5d)     0.00000      14.15436
   216    O    6  dxz    Ryd( 3d)     0.00613       1.01547
   217    O    6  dxz    Ryd( 4d)     0.00018       3.33703
   218    O    6  dxz    Ryd( 5d)     0.00000      14.16462
   219    O    6  dyz    Ryd( 3d)     0.00656       1.16413
   220    O    6  dyz    Ryd( 4d)     0.00023       3.38422
   221    O    6  dyz    Ryd( 5d)     0.00000      14.20997
   222    O    6  dx2y2  Ryd( 3d)     0.00172       0.94385
   223    O    6  dx2y2  Ryd( 4d)     0.00005       3.28849
   224    O    6  dx2y2  Ryd( 5d)     0.00000      14.13791
   225    O    6  dz2    Ryd( 3d)     0.00645       0.96073
   226    O    6  dz2    Ryd( 4d)     0.00006       3.33116
   227    O    6  dz2    Ryd( 5d)     0.00000      14.17107
   228    O    6  f(0)   Ryd( 4f)     0.00008       5.12921
   229    O    6  f(C1)  Ryd( 4f)     0.00007       5.02524
   230    O    6  f(S1)  Ryd( 4f)     0.00011       5.27290
   231    O    6  f(C2)  Ryd( 4f)     0.00010       5.18400
   232    O    6  f(S2)  Ryd( 4f)     0.00011       5.18883
   233    O    6  f(C3)  Ryd( 4f)     0.00007       4.95021
   234    O    6  f(S3)  Ryd( 4f)     0.00007       4.97114

   235    N    7  S      Cor( 1S)     1.99929     -14.50205
   236    N    7  S      Val( 2S)     1.28890      -0.87440
   237    N    7  S      Ryd( 4S)     0.00108       1.53229
   238    N    7  S      Ryd( 3S)     0.00003       1.30215
   239    N    7  S      Ryd( 5S)     0.00000      34.82222
   240    N    7  px     Val( 2p)     1.30049      -0.55625
   241    N    7  px     Ryd( 4p)     0.00104       1.13748
   242    N    7  px     Ryd( 3p)     0.00009       0.79517
   243    N    7  px     Ryd( 5p)     0.00008       4.71000
   244    N    7  py     Val( 2p)     1.44752      -0.55909
   245    N    7  py     Ryd( 4p)     0.00209       0.65567
   246    N    7  py     Ryd( 3p)     0.00015       0.51340
   247    N    7  py     Ryd( 5p)     0.00001       4.23991
   248    N    7  pz     Val( 2p)     1.42786      -0.55491
   249    N    7  pz     Ryd( 4p)     0.00251       0.69628
   250    N    7  pz     Ryd( 3p)     0.00010       0.61974
   251    N    7  pz     Ryd( 5p)     0.00002       4.28480
   252    N    7  dxy    Ryd( 3d)     0.00146       1.52078
   253    N    7  dxy    Ryd( 4d)     0.00014       2.70751
   254    N    7  dxy    Ryd( 5d)     0.00001      10.09805
   255    N    7  dxz    Ryd( 3d)     0.00124       1.48530
   256    N    7  dxz    Ryd( 4d)     0.00017       2.66680
   257    N    7  dxz    Ryd( 5d)     0.00001      10.06973
   258    N    7  dyz    Ryd( 3d)     0.00184       1.18849
   259    N    7  dyz    Ryd( 4d)     0.00008       2.75959
   260    N    7  dyz    Ryd( 5d)     0.00001      10.01892
   261    N    7  dx2y2  Ryd( 3d)     0.00180       1.57597
   262    N    7  dx2y2  Ryd( 4d)     0.00008       2.68754
   263    N    7  dx2y2  Ryd( 5d)     0.00002      10.09598
   264    N    7  dz2    Ryd( 3d)     0.00141       1.16161
   265    N    7  dz2    Ryd( 4d)     0.00005       2.60938
   266    N    7  dz2    Ryd( 5d)     0.00000      10.01428
   267    N    7  f(0)   Ryd( 4f)     0.00006       4.03547
   268    N    7  f(C1)  Ryd( 4f)     0.00007       4.29388
   269    N    7  f(S1)  Ryd( 4f)     0.00013       4.04644
   270    N    7  f(C2)  Ryd( 4f)     0.00019       4.20847
   271    N    7  f(S2)  Ryd( 4f)     0.00009       4.34366
   272    N    7  f(C3)  Ryd( 4f)     0.00007       4.33215
   273    N    7  f(S3)  Ryd( 4f)     0.00012       4.23719

   274    H    8  S      Val( 1S)     0.75860      -0.28560
   275    H    8  S      Ryd( 4S)     0.00064       1.63604
   276    H    8  S      Ryd( 2S)     0.00008       0.45294
   277    H    8  S      Ryd( 3S)     0.00003       0.80484
   278    H    8  px     Ryd( 2p)     0.00029       0.69416
   279    H    8  px     Ryd( 3p)     0.00015       2.62888
   280    H    8  px     Ryd( 4p)     0.00001       8.08494
   281    H    8  py     Ryd( 2p)     0.00083       0.81415
   282    H    8  py     Ryd( 3p)     0.00010       3.09573
   283    H    8  py     Ryd( 4p)     0.00001       8.25601
   284    H    8  pz     Ryd( 2p)     0.00041       0.74048
   285    H    8  pz     Ryd( 3p)     0.00021       3.00359
   286    H    8  pz     Ryd( 4p)     0.00000       8.26817
   287    H    8  dxy    Ryd( 3d)     0.00003       3.50366
   288    H    8  dxz    Ryd( 3d)     0.00001       3.50683
   289    H    8  dyz    Ryd( 3d)     0.00002       3.78117
   290    H    8  dx2y2  Ryd( 3d)     0.00002       3.49290
   291    H    8  dz2    Ryd( 3d)     0.00002       3.59511

   292    H    9  S      Val( 1S)     0.74226      -0.26147
   293    H    9  S      Ryd( 4S)     0.00041       1.66369
   294    H    9  S      Ryd( 2S)     0.00004       0.48563
   295    H    9  S      Ryd( 3S)     0.00003       0.77992
   296    H    9  px     Ryd( 2p)     0.00043       0.81563
   297    H    9  px     Ryd( 3p)     0.00006       2.87310
   298    H    9  px     Ryd( 4p)     0.00001       7.82153
   299    H    9  py     Ryd( 2p)     0.00031       0.79491
   300    H    9  py     Ryd( 3p)     0.00016       3.28862
   301    H    9  py     Ryd( 4p)     0.00001       8.22142
   302    H    9  pz     Ryd( 2p)     0.00028       0.66213
   303    H    9  pz     Ryd( 3p)     0.00012       2.87883
   304    H    9  pz     Ryd( 4p)     0.00001       7.73918
   305    H    9  dxy    Ryd( 3d)     0.00001       3.68162
   306    H    9  dxz    Ryd( 3d)     0.00001       3.44346
   307    H    9  dyz    Ryd( 3d)     0.00002       3.71982
   308    H    9  dx2y2  Ryd( 3d)     0.00002       3.64746
   309    H    9  dz2    Ryd( 3d)     0.00001       3.45975

   310    H   10  S      Val( 1S)     0.55657      -0.19784
   311    H   10  S      Ryd( 4S)     0.00039       1.78664
   312    H   10  S      Ryd( 2S)     0.00006       0.35265
   313    H   10  S      Ryd( 3S)     0.00001       1.49716
   314    H   10  px     Ryd( 2p)     0.00066       0.68889
   315    H   10  px     Ryd( 3p)     0.00014       2.83963
   316    H   10  px     Ryd( 4p)     0.00001       7.84176
   317    H   10  py     Ryd( 2p)     0.00105       0.70256
   318    H   10  py     Ryd( 3p)     0.00015       3.74490
   319    H   10  py     Ryd( 4p)     0.00002       8.48969
   320    H   10  pz     Ryd( 2p)     0.00037       0.57474
   321    H   10  pz     Ryd( 3p)     0.00036       2.76907
   322    H   10  pz     Ryd( 4p)     0.00001       7.52561
   323    H   10  dxy    Ryd( 3d)     0.00002       3.69942
   324    H   10  dxz    Ryd( 3d)     0.00001       3.18923
   325    H   10  dyz    Ryd( 3d)     0.00001       3.78123
   326    H   10  dx2y2  Ryd( 3d)     0.00002       3.78715
   327    H   10  dz2    Ryd( 3d)     0.00001       3.41270

   328    H   11  S      Val( 1S)     0.56911      -0.20365
   329    H   11  S      Ryd( 4S)     0.00042       1.72598
   330    H   11  S      Ryd( 2S)     0.00008       0.41347
   331    H   11  S      Ryd( 3S)     0.00001       1.37848
   332    H   11  px     Ryd( 2p)     0.00070       0.65310
   333    H   11  px     Ryd( 3p)     0.00009       3.04471
   334    H   11  px     Ryd( 4p)     0.00001       7.80829
   335    H   11  py     Ryd( 2p)     0.00050       0.62261
   336    H   11  py     Ryd( 3p)     0.00027       3.21189
   337    H   11  py     Ryd( 4p)     0.00001       7.67739
   338    H   11  pz     Ryd( 2p)     0.00089       0.66649
   339    H   11  pz     Ryd( 3p)     0.00020       3.48604
   340    H   11  pz     Ryd( 4p)     0.00001       7.94875
   341    H   11  dxy    Ryd( 3d)     0.00001       3.37356
   342    H   11  dxz    Ryd( 3d)     0.00001       3.57050
   343    H   11  dyz    Ryd( 3d)     0.00001       3.86592
   344    H   11  dx2y2  Ryd( 3d)     0.00001       3.43187
   345    H   11  dz2    Ryd( 3d)     0.00001       3.69603

   346    C   12  S      Cor( 1S)     1.99928     -10.33216
   347    C   12  S      Val( 2S)     1.10821      -0.54593
   348    C   12  S      Ryd( 4S)     0.00178       0.72260
   349    C   12  S      Ryd( 3S)     0.00003       0.36524
   350    C   12  S      Ryd( 5S)     0.00000      23.01534
   351    C   12  px     Val( 2p)     0.99491      -0.36156
   352    C   12  px     Ryd( 3p)     0.00312       0.72685
   353    C   12  px     Ryd( 4p)     0.00006       1.17232
   354    C   12  px     Ryd( 5p)     0.00006       1.79599
   355    C   12  py     Val( 2p)     1.09831      -0.36947
   356    C   12  py     Ryd( 3p)     0.00239       0.64322
   357    C   12  py     Ryd( 4p)     0.00008       1.20637
   358    C   12  py     Ryd( 5p)     0.00003       1.86599
   359    C   12  pz     Val( 2p)     1.17524      -0.37542
   360    C   12  pz     Ryd( 3p)     0.00188       0.63641
   361    C   12  pz     Ryd( 4p)     0.00007       1.19768
   362    C   12  pz     Ryd( 5p)     0.00002       1.90131
   363    C   12  dxy    Ryd( 3d)     0.00159       1.44964
   364    C   12  dxy    Ryd( 4d)     0.00009       2.26004
   365    C   12  dxy    Ryd( 5d)     0.00000       6.32971
   366    C   12  dxz    Ryd( 3d)     0.00085       1.30105
   367    C   12  dxz    Ryd( 4d)     0.00007       2.11229
   368    C   12  dxz    Ryd( 5d)     0.00001       6.05830
   369    C   12  dyz    Ryd( 3d)     0.00132       1.32919
   370    C   12  dyz    Ryd( 4d)     0.00010       2.21852
   371    C   12  dyz    Ryd( 5d)     0.00001       6.05917
   372    C   12  dx2y2  Ryd( 3d)     0.00117       1.37214
   373    C   12  dx2y2  Ryd( 4d)     0.00006       2.15606
   374    C   12  dx2y2  Ryd( 5d)     0.00003       6.34177
   375    C   12  dz2    Ryd( 3d)     0.00188       1.42214
   376    C   12  dz2    Ryd( 4d)     0.00003       2.29797
   377    C   12  dz2    Ryd( 5d)     0.00001       6.55474
   378    C   12  f(0)   Ryd( 4f)     0.00011       3.66000
   379    C   12  f(C1)  Ryd( 4f)     0.00004       3.65938
   380    C   12  f(S1)  Ryd( 4f)     0.00001       3.64919
   381    C   12  f(C2)  Ryd( 4f)     0.00003       3.66934
   382    C   12  f(S2)  Ryd( 4f)     0.00001       3.72350
   383    C   12  f(C3)  Ryd( 4f)     0.00003       3.66610
   384    C   12  f(S3)  Ryd( 4f)     0.00009       3.66849

   385    H   13  S      Val( 1S)     0.74984      -0.21052
   386    H   13  S      Ryd( 4S)     0.00023       1.48944
   387    H   13  S      Ryd( 2S)     0.00008       0.48454
   388    H   13  S      Ryd( 3S)     0.00002       0.78347
   389    H   13  px     Ryd( 2p)     0.00038       0.95603
   390    H   13  px     Ryd( 3p)     0.00008       3.90622
   391    H   13  px     Ryd( 4p)     0.00000       8.09805
   392    H   13  py     Ryd( 2p)     0.00033       0.72288
   393    H   13  py     Ryd( 3p)     0.00008       3.45339
   394    H   13  py     Ryd( 4p)     0.00001       7.16184
   395    H   13  pz     Ryd( 2p)     0.00016       0.62940
   396    H   13  pz     Ryd( 3p)     0.00009       3.33058
   397    H   13  pz     Ryd( 4p)     0.00000       6.91860
   398    H   13  dxy    Ryd( 3d)     0.00001       3.85564
   399    H   13  dxz    Ryd( 3d)     0.00001       3.75015
   400    H   13  dyz    Ryd( 3d)     0.00000       3.31685
   401    H   13  dx2y2  Ryd( 3d)     0.00001       3.89138
   402    H   13  dz2    Ryd( 3d)     0.00001       3.44769

   403    H   14  S      Val( 1S)     0.74712      -0.21173
   404    H   14  S      Ryd( 4S)     0.00040       1.51453
   405    H   14  S      Ryd( 2S)     0.00007       0.38944
   406    H   14  S      Ryd( 3S)     0.00003       0.81201
   407    H   14  px     Ryd( 2p)     0.00022       0.74139
   408    H   14  px     Ryd( 3p)     0.00011       2.84164
   409    H   14  px     Ryd( 4p)     0.00001       7.50791
   410    H   14  py     Ryd( 2p)     0.00007       0.64496
   411    H   14  py     Ryd( 3p)     0.00008       2.83980
   412    H   14  py     Ryd( 4p)     0.00000       7.37133
   413    H   14  pz     Ryd( 2p)     0.00057       1.11979
   414    H   14  pz     Ryd( 3p)     0.00010       3.84483
   415    H   14  pz     Ryd( 4p)     0.00000       8.66319
   416    H   14  dxy    Ryd( 3d)     0.00001       3.16303
   417    H   14  dxz    Ryd( 3d)     0.00001       3.91008
   418    H   14  dyz    Ryd( 3d)     0.00001       3.92246
   419    H   14  dx2y2  Ryd( 3d)     0.00001       3.16468
   420    H   14  dz2    Ryd( 3d)     0.00002       4.05690

   421    H   15  S      Val( 1S)     0.76255      -0.22977
   422    H   15  S      Ryd( 4S)     0.00031       1.53440
   423    H   15  S      Ryd( 2S)     0.00007       0.33593
   424    H   15  S      Ryd( 3S)     0.00002       0.77840
   425    H   15  px     Ryd( 2p)     0.00020       0.61227
   426    H   15  px     Ryd( 3p)     0.00007       3.34820
   427    H   15  px     Ryd( 4p)     0.00000       6.96887
   428    H   15  py     Ryd( 2p)     0.00050       1.03674
   429    H   15  py     Ryd( 3p)     0.00011       4.03702
   430    H   15  py     Ryd( 4p)     0.00000       8.24776
   431    H   15  pz     Ryd( 2p)     0.00032       0.63284
   432    H   15  pz     Ryd( 3p)     0.00008       3.47816
   433    H   15  pz     Ryd( 4p)     0.00000       7.07628
   434    H   15  dxy    Ryd( 3d)     0.00001       3.83906
   435    H   15  dxz    Ryd( 3d)     0.00000       3.21186
   436    H   15  dyz    Ryd( 3d)     0.00001       3.85318
   437    H   15  dx2y2  Ryd( 3d)     0.00001       3.73066
   438    H   15  dz2    Ryd( 3d)     0.00001       3.56918

   439    C   16  S      Cor( 1S)     1.99918     -10.30357
   440    C   16  S      Val( 2S)     1.12941      -0.55479
   441    C   16  S      Ryd( 3S)     0.00065       0.97291
   442    C   16  S      Ryd( 4S)     0.00003       2.74148
   443    C   16  S      Ryd( 5S)     0.00000      20.68800
   444    C   16  px     Val( 2p)     1.11318      -0.37993
   445    C   16  px     Ryd( 4p)     0.00147       0.78858
   446    C   16  px     Ryd( 3p)     0.00003       0.40846
   447    C   16  px     Ryd( 5p)     0.00003       2.33674
   448    C   16  py     Val( 2p)     1.20026      -0.37850
   449    C   16  py     Ryd( 4p)     0.00214       0.75658
   450    C   16  py     Ryd( 3p)     0.00005       0.47043
   451    C   16  py     Ryd( 5p)     0.00001       2.48257
   452    C   16  pz     Val( 2p)     1.21043      -0.38400
   453    C   16  pz     Ryd( 4p)     0.00076       0.66931
   454    C   16  pz     Ryd( 3p)     0.00010       0.40571
   455    C   16  pz     Ryd( 5p)     0.00002       2.57592
   456    C   16  dxy    Ryd( 3d)     0.00156       1.26605
   457    C   16  dxy    Ryd( 4d)     0.00003       1.61822
   458    C   16  dxy    Ryd( 5d)     0.00002       6.78107
   459    C   16  dxz    Ryd( 3d)     0.00191       1.27935
   460    C   16  dxz    Ryd( 4d)     0.00017       1.89794
   461    C   16  dxz    Ryd( 5d)     0.00001       7.04877
   462    C   16  dyz    Ryd( 3d)     0.00192       1.15003
   463    C   16  dyz    Ryd( 4d)     0.00008       1.84478
   464    C   16  dyz    Ryd( 5d)     0.00001       6.87684
   465    C   16  dx2y2  Ryd( 3d)     0.00129       1.28124
   466    C   16  dx2y2  Ryd( 4d)     0.00013       1.78682
   467    C   16  dx2y2  Ryd( 5d)     0.00003       6.91621
   468    C   16  dz2    Ryd( 3d)     0.00111       1.03184
   469    C   16  dz2    Ryd( 4d)     0.00003       1.65389
   470    C   16  dz2    Ryd( 5d)     0.00001       6.77265
   471    C   16  f(0)   Ryd( 4f)     0.00000       3.62089
   472    C   16  f(C1)  Ryd( 4f)     0.00004       3.61137
   473    C   16  f(S1)  Ryd( 4f)     0.00002       3.63979
   474    C   16  f(C2)  Ryd( 4f)     0.00008       3.69153
   475    C   16  f(S2)  Ryd( 4f)     0.00005       3.66831
   476    C   16  f(C3)  Ryd( 4f)     0.00001       3.70506
   477    C   16  f(S3)  Ryd( 4f)     0.00004       3.69912

   478    H   17  S      Val( 1S)     0.71599      -0.20583
   479    H   17  S      Ryd( 4S)     0.00038       1.50054
   480    H   17  S      Ryd( 2S)     0.00007       0.46160
   481    H   17  S      Ryd( 3S)     0.00001       0.77051
   482    H   17  px     Ryd( 2p)     0.00021       1.10255
   483    H   17  px     Ryd( 3p)     0.00008       3.12024
   484    H   17  px     Ryd( 4p)     0.00001       8.16494
   485    H   17  py     Ryd( 2p)     0.00009       0.84698
   486    H   17  py     Ryd( 3p)     0.00009       2.59430
   487    H   17  py     Ryd( 4p)     0.00001       7.37702
   488    H   17  pz     Ryd( 2p)     0.00036       1.12609
   489    H   17  pz     Ryd( 3p)     0.00012       3.09327
   490    H   17  pz     Ryd( 4p)     0.00001       7.91777
   491    H   17  dxy    Ryd( 3d)     0.00001       3.55480
   492    H   17  dxz    Ryd( 3d)     0.00001       3.87534
   493    H   17  dyz    Ryd( 3d)     0.00001       3.54255
   494    H   17  dx2y2  Ryd( 3d)     0.00001       3.53107
   495    H   17  dz2    Ryd( 3d)     0.00001       3.72638

   496    H   18  S      Val( 1S)     0.72961      -0.21086
   497    H   18  S      Ryd( 4S)     0.00037       1.56326
   498    H   18  S      Ryd( 2S)     0.00007       0.42417
   499    H   18  S      Ryd( 3S)     0.00001       0.75485
   500    H   18  px     Ryd( 2p)     0.00012       0.88336
   501    H   18  px     Ryd( 3p)     0.00007       2.72493
   502    H   18  px     Ryd( 4p)     0.00000       7.60540
   503    H   18  py     Ryd( 2p)     0.00034       1.00915
   504    H   18  py     Ryd( 3p)     0.00012       2.91930
   505    H   18  py     Ryd( 4p)     0.00000       7.72791
   506    H   18  pz     Ryd( 2p)     0.00028       1.06942
   507    H   18  pz     Ryd( 3p)     0.00011       3.22651
   508    H   18  pz     Ryd( 4p)     0.00001       8.12130
   509    H   18  dxy    Ryd( 3d)     0.00001       3.44927
   510    H   18  dxz    Ryd( 3d)     0.00001       3.70372
   511    H   18  dyz    Ryd( 3d)     0.00001       3.76469
   512    H   18  dx2y2  Ryd( 3d)     0.00001       3.46757
   513    H   18  dz2    Ryd( 3d)     0.00001       3.84059

   514    H   19  S      Val( 1S)     0.74574      -0.21974
   515    H   19  S      Ryd( 4S)     0.00027       1.53426
   516    H   19  S      Ryd( 2S)     0.00006       0.40915
   517    H   19  S      Ryd( 3S)     0.00002       0.81001
   518    H   19  px     Ryd( 2p)     0.00032       0.68458
   519    H   19  px     Ryd( 3p)     0.00010       2.78783
   520    H   19  px     Ryd( 4p)     0.00001       7.60549
   521    H   19  py     Ryd( 2p)     0.00035       0.95992
   522    H   19  py     Ryd( 3p)     0.00014       3.75811
   523    H   19  py     Ryd( 4p)     0.00001       8.55188
   524    H   19  pz     Ryd( 2p)     0.00010       0.60665
   525    H   19  pz     Ryd( 3p)     0.00012       2.88392
   526    H   19  pz     Ryd( 4p)     0.00001       7.59487
   527    H   19  dxy    Ryd( 3d)     0.00001       3.82502
   528    H   19  dxz    Ryd( 3d)     0.00000       3.28257
   529    H   19  dyz    Ryd( 3d)     0.00001       3.87231
   530    H   19  dx2y2  Ryd( 3d)     0.00001       3.79585
   531    H   19  dz2    Ryd( 3d)     0.00001       3.43940

   532   Zn   20  S      Cor( 1S)     2.00000    -347.27757
   533   Zn   20  S      Cor( 2S)     2.00000     -41.58954
   534   Zn   20  S      Cor( 3S)     1.99987      -6.68371
   535   Zn   20  S      Val( 4S)     0.50113      -0.54518
   536   Zn   20  S      Ryd( 6S)     0.00039       0.85891
   537   Zn   20  S      Ryd( 5S)     0.00012       0.30065
   538   Zn   20  S      Ryd( 7S)     0.00003       5.81632
   539   Zn   20  S      Ryd( 8S)     0.00000      65.38812
   540   Zn   20  S      Ryd( 9S)     0.00000     541.89585
   541   Zn   20  S      Ryd(10S)     0.00000     588.50103
   542   Zn   20  px     Cor( 2p)     2.00000     -37.55425
   543   Zn   20  px     Cor( 3p)     1.99995      -3.72508
   544   Zn   20  px     Val( 4p)     0.01520      -0.11454
   545   Zn   20  px     Ryd( 5p)     0.00119       0.32274
   546   Zn   20  px     Ryd( 6p)     0.00005       2.15975
   547   Zn   20  px     Ryd( 7p)     0.00000      14.26589
   548   Zn   20  px     Ryd( 8p)     0.00000      39.48598
   549   Zn   20  py     Cor( 2p)     2.00000     -37.55362
   550   Zn   20  py     Cor( 3p)     1.99983      -3.72324
   551   Zn   20  py     Val( 4p)     0.01298       0.15755
   552   Zn   20  py     Ryd( 5p)     0.00154       0.82081
   553   Zn   20  py     Ryd( 6p)     0.00008       2.35134
   554   Zn   20  py     Ryd( 7p)     0.00000      14.30614
   555   Zn   20  py     Ryd( 8p)     0.00000      39.48712
   556   Zn   20  pz     Cor( 2p)     2.00000     -37.55498
   557   Zn   20  pz     Cor( 3p)     1.99999      -3.72706
   558   Zn   20  pz     Val( 4p)     0.00616      -0.23967
   559   Zn   20  pz     Ryd( 5p)     0.00106       0.06903
   560   Zn   20  pz     Ryd( 6p)     0.00005       1.89305
   561   Zn   20  pz     Ryd( 7p)     0.00000      14.19169
   562   Zn   20  pz     Ryd( 8p)     0.00000      39.48486
   563   Zn   20  dxy    Val( 3d)     1.99849      -0.93322
   564   Zn   20  dxy    Ryd( 4d)     0.00019       0.75073
   565   Zn   20  dxy    Ryd( 5d)     0.00008       1.61205
   566   Zn   20  dxy    Ryd( 6d)     0.00000       7.50838
   567   Zn   20  dxz    Val( 3d)     1.99962      -0.93617
   568   Zn   20  dxz    Ryd( 4d)     0.00023       0.32542
   569   Zn   20  dxz    Ryd( 5d)     0.00001       1.46845
   570   Zn   20  dxz    Ryd( 6d)     0.00000       7.42993
   571   Zn   20  dyz    Val( 3d)     1.99965      -0.93506
   572   Zn   20  dyz    Ryd( 4d)     0.00016       0.41039
   573   Zn   20  dyz    Ryd( 5d)     0.00003       1.51805
   574   Zn   20  dyz    Ryd( 6d)     0.00000       7.45559
   575   Zn   20  dx2y2  Val( 3d)     1.99927      -0.93351
   576   Zn   20  dx2y2  Ryd( 4d)     0.00042       0.48960
   577   Zn   20  dx2y2  Ryd( 5d)     0.00002       1.55222
   578   Zn   20  dx2y2  Ryd( 6d)     0.00000       7.47097
   579   Zn   20  dz2    Val( 3d)     1.99888      -0.93612
   580   Zn   20  dz2    Ryd( 4d)     0.00026       0.41539
   581   Zn   20  dz2    Ryd( 5d)     0.00001       1.48517
   582   Zn   20  dz2    Ryd( 6d)     0.00000       7.44052
   583   Zn   20  f(0)   Ryd( 4f)     0.00002       1.26869
   584   Zn   20  f(0)   Ryd( 5f)     0.00001       4.95936
   585   Zn   20  f(0)   Ryd( 6f)     0.00000      14.63338
   586   Zn   20  f(C1)  Ryd( 4f)     0.00001       1.22717
   587   Zn   20  f(C1)  Ryd( 5f)     0.00000       4.92891
   588   Zn   20  f(C1)  Ryd( 6f)     0.00000      14.63239
   589   Zn   20  f(S1)  Ryd( 4f)     0.00005       1.28439
   590   Zn   20  f(S1)  Ryd( 5f)     0.00001       4.97361
   591   Zn   20  f(S1)  Ryd( 6f)     0.00000      14.63305
   592   Zn   20  f(C2)  Ryd( 4f)     0.00003       1.22061
   593   Zn   20  f(C2)  Ryd( 5f)     0.00000       4.92448
   594   Zn   20  f(C2)  Ryd( 6f)     0.00000      14.63479
   595   Zn   20  f(S2)  Ryd( 4f)     0.00004       1.33888
   596   Zn   20  f(S2)  Ryd( 5f)     0.00000       5.00542
   597   Zn   20  f(S2)  Ryd( 6f)     0.00000      14.63471
   598   Zn   20  f(C3)  Ryd( 4f)     0.00009       1.38380
   599   Zn   20  f(C3)  Ryd( 5f)     0.00003       5.04775
   600   Zn   20  f(C3)  Ryd( 6f)     0.00000      14.63278
   601   Zn   20  f(S3)  Ryd( 4f)     0.00008       1.38002
   602   Zn   20  f(S3)  Ryd( 5f)     0.00001       5.03171
   603   Zn   20  f(S3)  Ryd( 6f)     0.00000      14.63600
   604   Zn   20  g(0)   Ryd( 5g)     0.00000       6.30608
   605   Zn   20  g(C1)  Ryd( 5g)     0.00000       6.30579
   606   Zn   20  g(S1)  Ryd( 5g)     0.00000       6.30872
   607   Zn   20  g(C2)  Ryd( 5g)     0.00000       6.30654
   608   Zn   20  g(S2)  Ryd( 5g)     0.00000       6.30906
   609   Zn   20  g(C3)  Ryd( 5g)     0.00000       6.31163
   610   Zn   20  g(S3)  Ryd( 5g)     0.00000       6.30790
   611   Zn   20  g(C4)  Ryd( 5g)     0.00000       6.31682
   612   Zn   20  g(S4)  Ryd( 5g)     0.00000       6.31861

 WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  N    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  O    6
           Population inversion found on atom  N    7
           Population inversion found on atom  H    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  C   12
           Population inversion found on atom  H   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  C   16
           Population inversion found on atom  H   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19
           Population inversion found on atom Zn   20


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.75170      1.99936     3.21372    0.03523     5.24830
      O    2   -0.76327      1.99968     6.73495    0.02864     8.76327
      N    3   -0.55689      1.99928     5.54197    0.01564     7.55689
      C    4   -0.27774      1.99913     4.25610    0.02250     6.27774
      C    5    0.65711      1.99930     3.30681    0.03678     5.34289
      O    6   -0.63565      1.99977     6.60563    0.03025     8.63565
      N    7   -0.48031      1.99929     5.46477    0.01626     7.48031
      H    8    0.23854      0.00000     0.75860    0.00286     0.76146
      H    9    0.25580      0.00000     0.74226    0.00194     0.74420
      H   10    0.44013      0.00000     0.55657    0.00330     0.55987
      H   11    0.42765      0.00000     0.56911    0.00324     0.57235
      C   12   -0.39299      1.99928     4.37668    0.01703     6.39299
      H   13    0.24867      0.00000     0.74984    0.00149     0.75133
      H   14    0.25116      0.00000     0.74712    0.00172     0.74884
      H   15    0.23571      0.00000     0.76255    0.00174     0.76429
      C   16   -0.66635      1.99918     4.65329    0.01387     6.66635
      H   17    0.28254      0.00000     0.71599    0.00147     0.71746
      H   18    0.26884      0.00000     0.72961    0.00156     0.73116
      H   19    0.25272      0.00000     0.74574    0.00155     0.74728
     Zn   20    1.46265     17.99964    10.53138    0.00632    28.53735
 =======================================================================
   * Total *    2.00000     35.99391    61.76269    0.24340    98.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      35.99391 ( 99.9831% of  36)
   Valence                   61.76269 ( 99.6172% of  62)
   Natural Minimal Basis     97.75660 ( 99.7516% of  98)
   Natural Rydberg Basis      0.24340 (  0.2484% of  98)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.82)2p( 2.40)3d( 0.01)4p( 0.02)
      O    2      [core]2S( 1.70)2p( 5.03)3p( 0.01)3d( 0.02)
      N    3      [core]2S( 1.27)2p( 4.27)3d( 0.01)4p( 0.01)
      C    4      [core]2S( 1.04)2p( 3.22)3p( 0.01)3d( 0.01)
      C    5      [core]2S( 0.81)2p( 2.50)3d( 0.01)4p( 0.02)
      O    6      [core]2S( 1.73)2p( 4.87)3p( 0.01)3d( 0.02)
      N    7      [core]2S( 1.29)2p( 4.18)3d( 0.01)4p( 0.01)
      H    8            1S( 0.76)
      H    9            1S( 0.74)
      H   10            1S( 0.56)
      H   11            1S( 0.57)
      C   12      [core]2S( 1.11)2p( 3.27)3p( 0.01)3d( 0.01)
      H   13            1S( 0.75)
      H   14            1S( 0.75)
      H   15            1S( 0.76)
      C   16      [core]2S( 1.13)2p( 3.52)3d( 0.01)
      H   17            1S( 0.72)
      H   18            1S( 0.73)
      H   19            1S( 0.75)
     Zn   20      [core]4S( 0.50)3d(10.00)4p( 0.03)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    96.14978   1.85022     18  21   0  10     4      3    0.37
   2(2)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
   3(3)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
   4(4)    1.90    95.98170   2.01830     18  21   0  10     3      4    0.37
   5(5)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
   6(6)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
   7(7)    1.90    95.98170   2.01830     18  21   0  10     3      4    0.37
   8(8)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
   9(9)    1.90    95.93609   2.06391     18  21   0  10     3      4    0.36
  10(1)    1.80    96.19411   1.80589     18  20   0  11     2      3    0.37
  11(2)    1.80    96.14325   1.85675     18  20   0  11     2      3    0.36
  12(3)    1.80    96.15444   1.84556     18  20   0  11     2      3    0.47
  13(4)    1.80    96.14325   1.85675     18  20   0  11     2      3    0.36
  14(5)    1.80    96.15444   1.84556     18  20   0  11     2      3    0.47
  15(6)    1.80    96.14325   1.85675     18  20   0  11     2      3    0.36
  16(7)    1.80    96.15444   1.84556     18  20   0  11     2      3    0.47
  17(8)    1.80    96.14325   1.85675     18  20   0  11     2      3    0.36
  18(9)    1.80    96.15444   1.84556     18  20   0  11     2      3    0.47
  19(1)    1.70    96.31684   1.68316     18  21   0  10     1      3    0.37
  20(2)    1.70    96.14325   1.85675     18  20   0  11     2      3    0.36
  21(3)    1.70    96.15444   1.84556     18  20   0  11     2      3    0.47
  22(4)    1.70    96.14325   1.85675     18  20   0  11     2      3    0.36
  23(5)    1.70    96.15444   1.84556     18  20   0  11     2      3    0.47
  24(6)    1.70    96.14325   1.85675     18  20   0  11     2      3    0.36
  25(7)    1.70    96.15444   1.84556     18  20   0  11     2      3    0.47
  26(8)    1.70    96.14325   1.85675     18  20   0  11     2      3    0.36
  27(9)    1.70    96.15444   1.84556     18  20   0  11     2      3    0.47
  28(1)    1.60    95.30928   2.69072     18  20   0  11     2      4    0.37
  29(2)    1.60    95.30928   2.69072     18  20   0  11     2      4    0.37
  30(1)    1.50    95.30928   2.69072     18  20   0  11     0      4    0.37
  31(2)    1.50    95.30928   2.69072     18  20   0  11     0      4    0.37
  32(1)    1.70    96.31684   1.68316     18  21   0  10     1      3    0.37
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 --------------------------------------------------------
   Core                     35.99391 ( 99.983% of  36)
   Valence Lewis            60.32293 ( 97.295% of  62)
  ==================       ============================
   Total Lewis              96.31684 ( 98.282% of  98)
  -----------------------------------------------------
   Valence non-Lewis         1.54903 (  1.581% of  98)
   Rydberg non-Lewis         0.13413 (  0.137% of  98)
  ==================       ============================
   Total non-Lewis           1.68316 (  1.718% of  98)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99323) BD ( 1) C   1 - O   2  
                ( 33.45%)   0.5784* C   1 s( 30.34%)p 2.29( 69.50%)d 0.00(  0.15%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.5496 -0.0362 -0.0015 -0.0028
                                           -0.0193 -0.0118 -0.0011  0.0009  0.8137
                                           -0.0353 -0.0077  0.0034 -0.1759  0.0083
                                            0.0009 -0.0004  0.0083  0.0041  0.0002
                                           -0.0014  0.0044 -0.0013  0.0011 -0.0111
                                           -0.0017  0.0289 -0.0134 -0.0046  0.0038
                                           -0.0139 -0.0019  0.0050 -0.0013 -0.0061
                                            0.0050 -0.0010 -0.0038 -0.0072
                ( 66.55%)   0.8158* O   2 s( 39.82%)p 1.50( 59.84%)d 0.01(  0.32%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.6310 -0.0022 -0.0048 -0.0003
                                           -0.1376  0.0079 -0.0023  0.0015 -0.6810
                                            0.0158 -0.0041  0.0005  0.3396 -0.0094
                                            0.0043 -0.0012  0.0204 -0.0022  0.0004
                                           -0.0099  0.0015 -0.0002 -0.0323 -0.0079
                                           -0.0001 -0.0342 -0.0137 -0.0002 -0.0134
                                           -0.0089  0.0002 -0.0051 -0.0002  0.0036
                                           -0.0071  0.0016  0.0019  0.0088
     2. (1.99052) BD ( 1) C   1 - N   3  
                ( 37.67%)   0.6138* C   1 s( 31.20%)p 2.20( 68.69%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5584 -0.0109 -0.0034  0.0032
                                           -0.7044  0.0132  0.0020  0.0088 -0.4187
                                            0.0225 -0.0002  0.0041 -0.1209 -0.0035
                                           -0.0010  0.0018 -0.0258  0.0004  0.0027
                                           -0.0051  0.0023 -0.0005 -0.0027  0.0026
                                            0.0010 -0.0106  0.0031  0.0015  0.0154
                                           -0.0002 -0.0008  0.0007  0.0037  0.0030
                                           -0.0015 -0.0005  0.0026 -0.0040
                ( 62.33%)   0.7895* N   3 s( 37.12%)p 1.69( 62.71%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6092  0.0023  0.0009  0.0003
                                            0.6599 -0.0087 -0.0047 -0.0008  0.4318
                                            0.0043 -0.0035  0.0015  0.0711 -0.0066
                                           -0.0019 -0.0008  0.0322  0.0010  0.0004
                                            0.0049  0.0023 -0.0013 -0.0005  0.0001
                                            0.0012  0.0059  0.0036 -0.0002 -0.0219
                                           -0.0019  0.0013 -0.0030 -0.0055 -0.0041
                                            0.0030 -0.0003 -0.0020  0.0064
     3. (1.95526) BD ( 2) C   1 - N   3  
                ( 21.32%)   0.4618* C   1 s(  0.13%)p99.99( 99.59%)d 1.97(  0.26%)
                                                  f 0.14(  0.02%)
                                            0.0000 -0.0341  0.0122 -0.0006 -0.0016
                                           -0.3139 -0.0125 -0.0012 -0.0031  0.2163
                                            0.0171  0.0080  0.0020  0.9216  0.0189
                                            0.0200  0.0060  0.0090 -0.0005  0.0011
                                            0.0240 -0.0255  0.0045  0.0081 -0.0214
                                            0.0025 -0.0166  0.0172 -0.0016  0.0108
                                           -0.0048  0.0027 -0.0082  0.0063 -0.0046
                                           -0.0013  0.0072 -0.0016 -0.0012
                ( 78.68%)   0.8870* N   3 s(  0.02%)p99.99( 99.90%)d 2.15(  0.05%)
                                                  f 1.00(  0.02%)
                                            0.0001  0.0152  0.0001 -0.0011  0.0000
                                           -0.3256 -0.0022 -0.0019 -0.0016  0.3302
                                            0.0018  0.0016  0.0013  0.8854  0.0018
                                            0.0077  0.0008  0.0010  0.0007 -0.0001
                                            0.0144 -0.0014  0.0003  0.0130 -0.0025
                                            0.0005 -0.0107  0.0015 -0.0001  0.0004
                                            0.0007  0.0001 -0.0071  0.0078 -0.0070
                                            0.0004  0.0079 -0.0021 -0.0025
     4. (1.96272) BD ( 1) C   1 - C  16  
                ( 52.59%)   0.7252* C   1 s( 38.44%)p 1.60( 61.53%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                           -0.0002  0.6193  0.0289  0.0027 -0.0005
                                            0.6340  0.0210 -0.0025 -0.0004 -0.3341
                                           -0.0219  0.0034 -0.0027  0.3172  0.0133
                                           -0.0012  0.0011  0.0053 -0.0076 -0.0015
                                            0.0027  0.0073  0.0016 -0.0013 -0.0039
                                           -0.0011 -0.0014  0.0049  0.0009 -0.0048
                                           -0.0030 -0.0006 -0.0008  0.0007  0.0005
                                           -0.0004 -0.0006  0.0001 -0.0010
                ( 47.41%)   0.6886* C  16 s( 26.24%)p 2.80( 73.54%)d 0.01(  0.22%)
                                                  f 0.00(  0.00%)
                                            0.0005  0.5121  0.0150  0.0031  0.0001
                                           -0.6931  0.0139 -0.0012 -0.0004  0.3757
                                           -0.0091  0.0012 -0.0002 -0.3368  0.0080
                                           -0.0009 -0.0002 -0.0296 -0.0005 -0.0003
                                            0.0249  0.0020 -0.0001 -0.0136 -0.0012
                                           -0.0001  0.0190 -0.0011  0.0003 -0.0105
                                           -0.0024  0.0002 -0.0002  0.0012  0.0012
                                           -0.0024  0.0022  0.0012  0.0024
     5. (1.75324) BD ( 1) O   2 -Zn  20  
                ( 91.96%)   0.9590* O   2 s(  0.01%)p 1.00( 99.77%)d 0.00(  0.21%)
                                                  f 0.00(  0.01%)
                                           -0.0005 -0.0007 -0.0078  0.0019  0.0000
                                           -0.5374 -0.0107  0.0032 -0.0003  0.4596
                                            0.0071 -0.0038  0.0012  0.7052 -0.0109
                                            0.0022 -0.0008 -0.0013  0.0063 -0.0005
                                           -0.0307  0.0045  0.0000 -0.0181 -0.0032
                                            0.0004  0.0242  0.0014  0.0001  0.0136
                                            0.0035 -0.0003 -0.0032  0.0005 -0.0078
                                           -0.0039  0.0006  0.0056 -0.0040
                (  8.04%)   0.2835*Zn  20 s( 97.38%)p 0.02(  2.28%)d 0.00(  0.32%)
                                                  f 0.00(  0.01%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0031  0.9865 -0.0263
                                           -0.0045 -0.0030  0.0000  0.0000  0.0000
                                            0.0000  0.0013  0.0606  0.0273  0.0086
                                            0.0000  0.0000  0.0000 -0.0013 -0.1238
                                           -0.0378 -0.0156 -0.0006  0.0001  0.0000
                                            0.0004  0.0241  0.0267 -0.0053 -0.0005
                                            0.0000 -0.0265  0.0106 -0.0098  0.0012
                                           -0.0101  0.0263 -0.0002 -0.0007  0.0004
                                           -0.0154 -0.0012  0.0001 -0.0196 -0.0055
                                           -0.0037  0.0022 -0.0284  0.0047 -0.0049
                                            0.0015 -0.0010 -0.0005  0.0001 -0.0013
                                           -0.0017  0.0002  0.0004  0.0043 -0.0004
                                           -0.0001 -0.0003  0.0000 -0.0060  0.0006
                                            0.0004 -0.0001 -0.0061  0.0006 -0.0007
                                            0.0017  0.0000 -0.0001 -0.0001  0.0000
                                           -0.0002  0.0000 -0.0002  0.0000 -0.0001
                                           -0.0004
     6. (1.98661) BD ( 1) N   3 - C   4  
                ( 61.75%)   0.7858* N   3 s( 33.82%)p 1.95( 66.05%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5815  0.0076 -0.0016  0.0002
                                           -0.6757  0.0063  0.0072  0.0004  0.2717
                                            0.0205 -0.0023  0.0000 -0.3599  0.0020
                                            0.0015 -0.0001 -0.0160 -0.0007 -0.0006
                                            0.0211  0.0020 -0.0008 -0.0145  0.0005
                                            0.0006  0.0081  0.0038 -0.0004 -0.0124
                                            0.0019  0.0009  0.0064  0.0016  0.0002
                                           -0.0054  0.0053 -0.0024  0.0033
                ( 38.25%)   0.6185* C   4 s( 23.87%)p 3.18( 76.02%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4870  0.0393 -0.0001 -0.0003
                                            0.6991 -0.0287 -0.0051 -0.0065 -0.2786
                                            0.0385  0.0008  0.0019  0.4375 -0.0111
                                            0.0011 -0.0035 -0.0037 -0.0109 -0.0002
                                            0.0170  0.0155 -0.0019 -0.0020 -0.0085
                                            0.0000  0.0156  0.0037  0.0011 -0.0010
                                           -0.0012 -0.0012  0.0001 -0.0008  0.0018
                                            0.0028 -0.0050 -0.0003  0.0018
     7. (1.98327) BD ( 1) N   3 - H  10  
                ( 72.34%)   0.8505* N   3 s( 28.87%)p 2.46( 71.03%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5372  0.0067 -0.0008  0.0005
                                            0.0075 -0.0047  0.0015 -0.0003  0.7935
                                           -0.0020 -0.0009 -0.0012 -0.2839  0.0007
                                            0.0007  0.0005  0.0018 -0.0013  0.0007
                                           -0.0041  0.0015  0.0008  0.0186  0.0024
                                            0.0000  0.0186  0.0065  0.0007  0.0117
                                            0.0014 -0.0008  0.0055 -0.0015 -0.0039
                                            0.0049  0.0015 -0.0025 -0.0035
                ( 27.66%)   0.5260* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                           -0.9991 -0.0025  0.0003  0.0000  0.0035
                                            0.0032 -0.0012  0.0380 -0.0075 -0.0047
                                           -0.0137  0.0041  0.0011  0.0002 -0.0006
                                           -0.0019 -0.0037 -0.0010
     8. (1.97824) BD ( 1) C   4 - C   5  
                ( 50.69%)   0.7119* C   4 s( 26.63%)p 2.75( 73.20%)d 0.01(  0.16%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.5161  0.0034  0.0010  0.0005
                                           -0.5569  0.0066  0.0003 -0.0011  0.3560
                                            0.0011  0.0012  0.0002  0.5432  0.0027
                                            0.0024  0.0027 -0.0206  0.0025 -0.0007
                                           -0.0296 -0.0005  0.0007  0.0164  0.0022
                                           -0.0009  0.0054  0.0004 -0.0006 -0.0001
                                            0.0035 -0.0012  0.0000 -0.0008 -0.0001
                                            0.0027 -0.0026  0.0017 -0.0025
                ( 49.31%)   0.7022* C   5 s( 34.81%)p 1.87( 65.16%)d 0.00(  0.04%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5890  0.0337  0.0026  0.0012
                                            0.5533  0.0189 -0.0042 -0.0018 -0.3924
                                           -0.0143  0.0013 -0.0004 -0.4366 -0.0143
                                            0.0059  0.0009  0.0053 -0.0091 -0.0006
                                            0.0071 -0.0097 -0.0010  0.0016  0.0075
                                            0.0004  0.0033  0.0024  0.0003 -0.0018
                                           -0.0041  0.0011  0.0015 -0.0003 -0.0003
                                            0.0004  0.0013 -0.0010 -0.0009
     9. (1.96080) BD ( 1) C   4 - H   8  
                ( 61.74%)   0.7858* C   4 s( 23.75%)p 3.21( 76.13%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.4871  0.0165  0.0008  0.0005
                                           -0.2624 -0.0093 -0.0005 -0.0002 -0.5938
                                           -0.0244 -0.0003 -0.0019  0.5822 -0.0133
                                            0.0048  0.0011 -0.0086 -0.0061  0.0014
                                            0.0062  0.0025  0.0004  0.0230  0.0047
                                           -0.0003  0.0169 -0.0001 -0.0002  0.0075
                                           -0.0045 -0.0017 -0.0008  0.0000  0.0001
                                           -0.0036  0.0056  0.0000  0.0006
                ( 38.26%)   0.6185* H   8 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                           -0.9996 -0.0013 -0.0002 -0.0002 -0.0044
                                           -0.0001  0.0026 -0.0251  0.0054  0.0024
                                            0.0008 -0.0124 -0.0009  0.0004 -0.0009
                                           -0.0010  0.0001 -0.0006
    10. (1.97498) BD ( 1) C   4 - H   9  
                ( 62.75%)   0.7921* C   4 s( 25.81%)p 2.87( 74.10%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5080  0.0087  0.0000  0.0000
                                            0.3585  0.0187 -0.0010 -0.0023  0.6636
                                            0.0140  0.0001  0.0022  0.4142 -0.0050
                                           -0.0002 -0.0020 -0.0187 -0.0025 -0.0006
                                           -0.0120 -0.0004 -0.0001 -0.0150 -0.0025
                                           -0.0016  0.0046  0.0060  0.0004  0.0068
                                            0.0014 -0.0018 -0.0008 -0.0002 -0.0029
                                           -0.0045  0.0056 -0.0030 -0.0007
                ( 37.25%)   0.6104* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0011 -0.0001 -0.0002  0.0115
                                           -0.0023 -0.0017  0.0144 -0.0076 -0.0017
                                            0.0032 -0.0096  0.0005  0.0014 -0.0008
                                            0.0015 -0.0009 -0.0015
    11. (1.99342) BD ( 1) C   5 - O   6  
                ( 35.93%)   0.5994* C   5 s( 31.84%)p 2.14( 68.05%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5631  0.0350  0.0010  0.0024
                                           -0.2366  0.0083  0.0013 -0.0016 -0.5663
                                            0.0228  0.0025 -0.0027 -0.5493  0.0372
                                            0.0075 -0.0003  0.0074 -0.0049 -0.0022
                                            0.0100 -0.0032 -0.0025  0.0138 -0.0198
                                           -0.0025 -0.0135  0.0016  0.0011  0.0067
                                           -0.0044 -0.0008  0.0023 -0.0038 -0.0061
                                            0.0038 -0.0072  0.0041 -0.0013
                ( 64.07%)   0.8004* O   6 s( 35.21%)p 1.83( 64.31%)d 0.01(  0.47%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5933  0.0081  0.0053  0.0001
                                            0.2309 -0.0046  0.0008  0.0000  0.4466
                                           -0.0092  0.0019 -0.0008  0.6245 -0.0127
                                            0.0051 -0.0024 -0.0184 -0.0058  0.0002
                                           -0.0246 -0.0050 -0.0001 -0.0504 -0.0113
                                            0.0003  0.0135  0.0034  0.0001 -0.0281
                                           -0.0018 -0.0003 -0.0005  0.0040  0.0071
                                           -0.0052  0.0071 -0.0038 -0.0009
    12. (1.88351) BD ( 2) C   5 - O   6  
                ( 26.03%)   0.5102* C   5 s(  0.53%)p99.99( 99.11%)d 0.63(  0.34%)
                                                  f 0.04(  0.02%)
                                           -0.0003 -0.0714  0.0151 -0.0006  0.0019
                                            0.0459  0.0153 -0.0005  0.0026  0.7197
                                            0.0317  0.0050  0.0106 -0.6852  0.0118
                                           -0.0013 -0.0026  0.0057  0.0120  0.0018
                                            0.0013 -0.0009 -0.0014 -0.0130 -0.0062
                                           -0.0013  0.0113 -0.0165  0.0017  0.0506
                                            0.0016  0.0026 -0.0087 -0.0038 -0.0077
                                           -0.0068 -0.0012 -0.0015  0.0015
                ( 73.97%)   0.8601* O   6 s(  0.03%)p99.99( 99.51%)d16.38(  0.45%)
                                                  f 0.38(  0.01%)
                                            0.0003 -0.0142 -0.0070  0.0051  0.0001
                                            0.1662  0.0092  0.0018  0.0003  0.7628
                                           -0.0045  0.0009 -0.0007 -0.6208  0.0027
                                           -0.0029  0.0007 -0.0056 -0.0035  0.0002
                                           -0.0056  0.0037 -0.0004 -0.0290  0.0044
                                           -0.0005  0.0218  0.0014  0.0000  0.0556
                                           -0.0013  0.0002 -0.0066 -0.0032 -0.0036
                                           -0.0027  0.0008 -0.0048 -0.0023
    13. (1.99163) BD ( 1) C   5 - N   7  
                ( 38.15%)   0.6177* C   5 s( 32.87%)p 2.04( 67.03%)d 0.00(  0.09%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5732 -0.0120 -0.0031  0.0008
                                           -0.7958  0.0288  0.0019  0.0105 -0.0637
                                            0.0092  0.0021 -0.0002 -0.1787  0.0033
                                           -0.0007 -0.0018 -0.0096 -0.0033  0.0016
                                           -0.0126  0.0008  0.0015 -0.0007  0.0000
                                           -0.0015 -0.0214  0.0048  0.0018  0.0120
                                            0.0002 -0.0016  0.0020  0.0021 -0.0008
                                           -0.0033 -0.0024 -0.0027 -0.0032
                ( 61.85%)   0.7864* N   7 s( 36.45%)p 1.74( 63.35%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6038  0.0009 -0.0012  0.0001
                                            0.7647 -0.0050 -0.0061 -0.0008  0.1788
                                            0.0026  0.0007  0.0016  0.1290 -0.0006
                                           -0.0009  0.0015  0.0175 -0.0015  0.0004
                                            0.0132  0.0007  0.0002  0.0063  0.0021
                                           -0.0023  0.0319  0.0043 -0.0012 -0.0176
                                           -0.0018  0.0003 -0.0030 -0.0044 -0.0013
                                            0.0037  0.0050  0.0060  0.0024
    14. (1.98299) BD ( 1) N   7 - H  11  
                ( 71.78%)   0.8472* N   7 s( 28.15%)p 2.55( 71.71%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5305  0.0068 -0.0009  0.0005
                                            0.1854 -0.0137  0.0019 -0.0003  0.5538
                                            0.0004 -0.0011 -0.0009  0.6131  0.0020
                                           -0.0027 -0.0019  0.0007 -0.0037 -0.0001
                                           -0.0027 -0.0045  0.0005 -0.0284 -0.0032
                                            0.0003  0.0063  0.0024  0.0011 -0.0188
                                           -0.0008 -0.0005 -0.0036  0.0025  0.0071
                                           -0.0023  0.0035 -0.0008  0.0024
                ( 28.22%)   0.5312* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                           -0.9992 -0.0026  0.0004  0.0001  0.0054
                                           -0.0005 -0.0026  0.0211 -0.0044 -0.0028
                                            0.0321 -0.0062 -0.0036  0.0019  0.0020
                                            0.0023 -0.0019  0.0020
    15. (1.99016) BD ( 1) N   7 - C  12  
                ( 65.12%)   0.8070* N   7 s( 34.73%)p 1.88( 65.18%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5892 -0.0095 -0.0002 -0.0003
                                            0.6154 -0.0158 -0.0031  0.0016 -0.4007
                                           -0.0106  0.0050 -0.0009 -0.3347 -0.0137
                                            0.0022 -0.0014  0.0161  0.0031 -0.0004
                                            0.0047  0.0042  0.0000 -0.0191  0.0014
                                            0.0012 -0.0034 -0.0004  0.0004  0.0098
                                           -0.0007 -0.0003  0.0040 -0.0015 -0.0005
                                           -0.0004  0.0050  0.0007 -0.0053
                ( 34.88%)   0.5906* C  12 s( 22.22%)p 3.49( 77.59%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4696 -0.0415 -0.0015  0.0002
                                           -0.6618  0.0282 -0.0029  0.0059  0.4678
                                           -0.0379 -0.0003 -0.0017  0.3409 -0.0255
                                            0.0004 -0.0022  0.0272  0.0093 -0.0007
                                            0.0199  0.0078 -0.0011 -0.0143 -0.0056
                                            0.0008 -0.0137 -0.0016  0.0012  0.0125
                                            0.0031 -0.0007 -0.0032 -0.0011 -0.0006
                                           -0.0004 -0.0003  0.0006  0.0029
    16. (1.98610) BD ( 1) C  12 - H  13  
                ( 62.31%)   0.7894* C  12 s( 25.59%)p 2.90( 74.26%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5059 -0.0050  0.0008  0.0002
                                           -0.7380 -0.0044  0.0002  0.0006 -0.4035
                                           -0.0146  0.0013 -0.0012 -0.1867 -0.0106
                                            0.0008 -0.0004  0.0279 -0.0010  0.0001
                                            0.0144 -0.0002 -0.0003  0.0117 -0.0024
                                           -0.0008  0.0100 -0.0028  0.0022 -0.0139
                                            0.0018 -0.0005  0.0044  0.0015  0.0013
                                           -0.0008 -0.0016  0.0011 -0.0061
                ( 37.69%)   0.6139* H  13 s( 99.92%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0001  0.0002  0.0002 -0.0160
                                            0.0086 -0.0001 -0.0168  0.0006  0.0014
                                           -0.0109 -0.0013  0.0009 -0.0032 -0.0016
                                           -0.0010 -0.0010  0.0017
    17. (1.97963) BD ( 1) C  12 - H  14  
                ( 62.41%)   0.7900* C  12 s( 26.08%)p 2.83( 73.79%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5106 -0.0092 -0.0005  0.0000
                                            0.1099  0.0175 -0.0019  0.0009  0.0450
                                           -0.0062  0.0002 -0.0008  0.8505  0.0074
                                            0.0004  0.0015 -0.0007  0.0019  0.0000
                                            0.0137  0.0004 -0.0014  0.0002 -0.0013
                                            0.0007  0.0023 -0.0002 -0.0007  0.0326
                                           -0.0015  0.0004  0.0065  0.0031 -0.0004
                                            0.0009  0.0010 -0.0002 -0.0021
                ( 37.59%)   0.6131* H  14 s( 99.93%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0005  0.0001  0.0000  0.0071
                                            0.0035 -0.0020 -0.0010 -0.0020  0.0006
                                            0.0228 -0.0068 -0.0017  0.0001 -0.0010
                                            0.0003 -0.0002 -0.0035
    18. (1.96409) BD ( 1) C  12 - H  15  
                ( 61.43%)   0.7838* C  12 s( 26.26%)p 2.80( 73.58%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5124 -0.0081 -0.0012  0.0000
                                            0.0116  0.0163 -0.0036  0.0006  0.7826
                                            0.0033  0.0009  0.0013 -0.3505 -0.0112
                                            0.0005 -0.0021  0.0060  0.0011 -0.0012
                                           -0.0044  0.0019  0.0007 -0.0276  0.0016
                                            0.0004 -0.0251  0.0024 -0.0010 -0.0067
                                            0.0017 -0.0007  0.0044  0.0005  0.0008
                                            0.0041 -0.0003 -0.0014 -0.0047
                ( 38.57%)   0.6211* H  15 s( 99.91%)p 0.00(  0.09%)d 0.00(  0.00%)
                                            0.9996  0.0007  0.0001  0.0001  0.0097
                                            0.0026 -0.0013  0.0218 -0.0095 -0.0003
                                           -0.0141  0.0025  0.0011 -0.0004  0.0001
                                            0.0031  0.0028  0.0005
    19. (1.95723) BD ( 1) C  16 - H  17  
                ( 63.54%)   0.7971* C  16 s( 24.14%)p 3.14( 75.72%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4913 -0.0043 -0.0010 -0.0001
                                            0.6271 -0.0064 -0.0011 -0.0003 -0.0491
                                            0.0091  0.0005 -0.0006 -0.6011 -0.0141
                                           -0.0012 -0.0007  0.0000  0.0007 -0.0001
                                           -0.0273 -0.0046 -0.0006 -0.0053  0.0015
                                            0.0014  0.0121 -0.0001  0.0011  0.0192
                                           -0.0003 -0.0015  0.0011  0.0032  0.0021
                                           -0.0052  0.0028  0.0015  0.0009
                ( 36.46%)   0.6038* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9998  0.0005  0.0002  0.0001  0.0098
                                           -0.0047 -0.0017  0.0032  0.0021  0.0003
                                           -0.0185 -0.0009  0.0020  0.0004  0.0031
                                           -0.0002 -0.0019 -0.0008
    20. (1.96530) BD ( 1) C  16 - H  18  
                ( 63.00%)   0.7937* C  16 s( 24.30%)p 3.11( 75.56%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4929 -0.0041 -0.0012  0.0000
                                            0.2926 -0.0107 -0.0019 -0.0007  0.4706
                                            0.0156  0.0003 -0.0004  0.6694 -0.0008
                                           -0.0007  0.0010  0.0042  0.0025  0.0017
                                            0.0097  0.0001  0.0011  0.0318  0.0009
                                           -0.0001 -0.0128 -0.0018  0.0016  0.0069
                                            0.0029  0.0010  0.0000  0.0041  0.0027
                                           -0.0037  0.0037  0.0003  0.0017
                ( 37.00%)   0.6083* H  18 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0005  0.0002  0.0001 -0.0001
                                           -0.0046 -0.0008  0.0181  0.0018 -0.0012
                                            0.0139 -0.0023 -0.0022 -0.0007 -0.0018
                                           -0.0026  0.0005 -0.0013
    21. (1.97390) BD ( 1) C  16 - H  19  
                ( 62.29%)   0.7892* C  16 s( 25.31%)p 2.95( 74.55%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0002 -0.5030  0.0021  0.0005  0.0000
                                            0.1940  0.0202 -0.0012 -0.0001  0.7953
                                            0.0012 -0.0008 -0.0011 -0.2736  0.0062
                                           -0.0006  0.0000 -0.0231 -0.0019  0.0020
                                            0.0042  0.0019  0.0001  0.0146 -0.0006
                                            0.0015  0.0161  0.0020  0.0026  0.0187
                                           -0.0017 -0.0005  0.0009 -0.0024 -0.0023
                                            0.0047 -0.0029 -0.0019 -0.0034
                ( 37.71%)   0.6141* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0001 -0.0003  0.0000  0.0153
                                            0.0035 -0.0017  0.0153 -0.0071 -0.0028
                                           -0.0019  0.0040  0.0006  0.0011 -0.0002
                                           -0.0023 -0.0024 -0.0017
    22. (1.99936) CR ( 1) C   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0002  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    23. (1.99968) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0004
                                            0.0000  0.0000  0.0000  0.0005  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    24. (1.99928) CR ( 1) N   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    25. (1.99913) CR ( 1) C   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    26. (1.99930) CR ( 1) C   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    27. (1.99977) CR ( 1) O   6           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0004  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    28. (1.99928) CR ( 1) N   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    29. (1.99927) CR ( 1) C  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    30. (1.99918) CR ( 1) C  16           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0004  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    31. (2.00000) CR ( 1)Zn  20           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    32. (2.00000) CR ( 2)Zn  20           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    33. (1.99986) CR ( 3)Zn  20           s(100.00%)p 0.00(  0.00%)
                                            0.0000  0.0000  1.0000 -0.0030  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0002 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0004
                                            0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0001 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    34. (2.00000) CR ( 4)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    35. (1.99995) CR ( 5)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0013  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -1.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    36. (2.00000) CR ( 6)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    37. (1.99986) CR ( 7)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0013  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    38. (2.00000) CR ( 8)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    39. (1.99999) CR ( 9)Zn  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0004  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    40. (1.96678) LP ( 1) O   2           s( 54.33%)p 0.84( 45.49%)d 0.00(  0.18%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7371  0.0023  0.0025  0.0002
                                            0.3602 -0.0160  0.0001 -0.0008  0.5625
                                            0.0094  0.0026  0.0034 -0.0911  0.0092
                                           -0.0033 -0.0005 -0.0375  0.0062  0.0001
                                            0.0057 -0.0003  0.0000  0.0144 -0.0006
                                            0.0002 -0.0021  0.0068  0.0003  0.0038
                                            0.0042  0.0000  0.0014 -0.0001 -0.0023
                                            0.0013 -0.0023 -0.0024 -0.0035
    41. (1.80858) LP ( 2) O   2           s(  5.72%)p16.44( 94.04%)d 0.04(  0.24%)
                                                  f 0.00(  0.01%)
                                            0.0003  0.2392 -0.0033  0.0009  0.0001
                                           -0.7483 -0.0170  0.0074  0.0005  0.0665
                                            0.0120 -0.0003  0.0016 -0.6128  0.0057
                                           -0.0022  0.0013  0.0159  0.0033 -0.0005
                                           -0.0006  0.0004  0.0000  0.0244  0.0006
                                           -0.0002  0.0132 -0.0018  0.0002 -0.0357
                                            0.0067  0.0000  0.0026  0.0020  0.0023
                                            0.0054  0.0021  0.0058  0.0014
    42. (1.97507) LP ( 1) O   6           s( 64.03%)p 0.56( 35.84%)d 0.00(  0.13%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.8002  0.0039  0.0027  0.0001
                                            0.0748  0.0046  0.0030  0.0010  0.3740
                                            0.0022  0.0024  0.0019  0.4612 -0.0129
                                            0.0034  0.0012  0.0030 -0.0027  0.0000
                                           -0.0080 -0.0002 -0.0002 -0.0285 -0.0002
                                           -0.0003  0.0055  0.0004  0.0001 -0.0183
                                            0.0016 -0.0002  0.0004  0.0010  0.0027
                                           -0.0024  0.0019 -0.0015 -0.0007
    43. (1.87636) LP ( 2) O   6           s(  0.70%)p99.99( 98.92%)d 0.52(  0.37%)
                                                  f 0.01(  0.01%)
                                            0.0000  0.0837 -0.0008 -0.0003  0.0001
                                            0.9534  0.0151 -0.0061  0.0008 -0.2711
                                            0.0091  0.0040  0.0003 -0.0800 -0.0077
                                            0.0014 -0.0006 -0.0199 -0.0005  0.0004
                                           -0.0518  0.0063 -0.0001  0.0132 -0.0003
                                           -0.0002 -0.0190 -0.0007  0.0003  0.0037
                                           -0.0002 -0.0001 -0.0009  0.0035 -0.0018
                                            0.0042  0.0038 -0.0023  0.0055
    44. (1.49052) LP ( 1) N   7           s(  0.50%)p99.99( 99.39%)d 0.18(  0.09%)
                                                  f 0.04(  0.02%)
                                            0.0000  0.0709  0.0017  0.0012  0.0003
                                           -0.0095  0.0011 -0.0011 -0.0007 -0.7069
                                           -0.0042 -0.0080 -0.0003  0.7028  0.0049
                                            0.0056  0.0007 -0.0174  0.0022  0.0000
                                            0.0227 -0.0048  0.0006  0.0031 -0.0003
                                           -0.0005  0.0034  0.0005 -0.0002 -0.0037
                                            0.0011  0.0002  0.0012  0.0037  0.0062
                                            0.0102 -0.0013  0.0013 -0.0064
    45. (1.99998) LP ( 1)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0061 -0.0010
                                           -0.0007  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0020 -0.0018 -0.0005
                                            0.0001  0.0000  0.0000  0.0000 -0.0007
                                           -0.0010 -0.0003  0.0000  0.0000  0.0000
                                            0.0000 -0.0029 -0.0018 -0.0002  0.0001
                                            0.0000 -0.3912  0.0000  0.0000  0.0000
                                           -0.1910  0.0001 -0.0001  0.0000 -0.3427
                                           -0.0001  0.0000  0.0000 -0.2357  0.0003
                                           -0.0001  0.0000  0.7984 -0.0007  0.0004
                                            0.0000  0.0002  0.0003  0.0001  0.0004
                                            0.0003  0.0000  0.0029  0.0008  0.0001
                                            0.0013  0.0003  0.0001 -0.0004 -0.0002
                                            0.0000  0.0016  0.0005  0.0001 -0.0010
                                           -0.0004  0.0000  0.0002  0.0001  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                           -0.0001
    46. (1.99993) LP ( 2)Zn  20           s(  0.04%)p 0.14(  0.01%)d99.99( 99.95%)
                                                  f 0.04(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0201 -0.0015
                                           -0.0008  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0039 -0.0016  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0057
                                           -0.0021 -0.0009  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0007  0.0005  0.0000
                                            0.0000 -0.1874  0.0005  0.0003  0.0001
                                            0.7931 -0.0002  0.0003  0.0000  0.2318
                                           -0.0001  0.0000 -0.0001  0.4219  0.0001
                                            0.0000  0.0000  0.3218  0.0000  0.0003
                                            0.0000 -0.0007 -0.0002  0.0000 -0.0003
                                            0.0001  0.0000  0.0013  0.0006  0.0001
                                           -0.0011 -0.0001  0.0000  0.0027  0.0009
                                            0.0001  0.0008  0.0002  0.0000  0.0016
                                            0.0005  0.0001  0.0000  0.0002  0.0000
                                            0.0002  0.0000  0.0000  0.0001  0.0001
                                            0.0000
    47. (1.99989) LP ( 3)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0021 -0.0003
                                            0.0000 -0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0021 -0.0009  0.0002
                                            0.0000  0.0000  0.0000  0.0000 -0.0027
                                           -0.0020 -0.0010  0.0001  0.0000  0.0000
                                            0.0000 -0.0041 -0.0021 -0.0005  0.0001
                                            0.0000 -0.2177  0.0000  0.0001  0.0001
                                           -0.2275  0.0006 -0.0001  0.0000 -0.5435
                                           -0.0004  0.0001  0.0001  0.7592 -0.0001
                                           -0.0002  0.0000 -0.1703  0.0004 -0.0001
                                            0.0000  0.0014  0.0005  0.0001  0.0005
                                            0.0001  0.0000  0.0004  0.0001  0.0000
                                            0.0013  0.0006  0.0001 -0.0006 -0.0002
                                            0.0000  0.0008  0.0002  0.0000  0.0033
                                            0.0010  0.0001  0.0000 -0.0001 -0.0001
                                            0.0001 -0.0001  0.0002 -0.0001  0.0001
                                            0.0001
    48. (1.99982) LP ( 4)Zn  20           s(  0.00%)p 0.00(  0.01%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0043 -0.0007
                                           -0.0001 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0012  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0000 -0.0030
                                           -0.0026 -0.0008  0.0000  0.0000  0.0000
                                            0.0000  0.0057  0.0029  0.0005 -0.0001
                                            0.0000 -0.1224  0.0005  0.0001  0.0000
                                           -0.5295  0.0006  0.0000  0.0000  0.7167
                                            0.0000 -0.0003 -0.0001  0.3710 -0.0002
                                           -0.0002  0.0000  0.2306  0.0000  0.0000
                                            0.0000 -0.0020 -0.0007 -0.0001  0.0004
                                            0.0000  0.0000  0.0008  0.0005  0.0001
                                           -0.0025 -0.0008 -0.0001 -0.0019 -0.0006
                                           -0.0001  0.0006  0.0001  0.0000  0.0016
                                            0.0005  0.0001  0.0001 -0.0001  0.0002
                                            0.0000  0.0001 -0.0001  0.0000  0.0000
                                            0.0000
    49. (1.99916) LP ( 5)Zn  20           s(  0.14%)p 0.17(  0.02%)d99.99( 99.83%)
                                                  f 0.01(  0.00%)
                                            0.0000  0.0000  0.0000  0.0374 -0.0016
                                           -0.0010 -0.0004  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0112  0.0028  0.0019
                                           -0.0001  0.0000  0.0000  0.0000 -0.0092
                                            0.0002 -0.0015  0.0001  0.0000  0.0000
                                            0.0000 -0.0035 -0.0004 -0.0004  0.0000
                                            0.0000  0.8652  0.0013 -0.0005  0.0001
                                           -0.0469  0.0011  0.0001  0.0000 -0.1401
                                           -0.0001  0.0003  0.0000  0.2278  0.0000
                                            0.0002  0.0002  0.4195  0.0006  0.0002
                                            0.0002  0.0000  0.0003  0.0000 -0.0006
                                           -0.0006  0.0000  0.0013  0.0009  0.0001
                                            0.0002  0.0002  0.0000 -0.0009  0.0000
                                            0.0000 -0.0026 -0.0018 -0.0002  0.0009
                                            0.0004  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0001  0.0000  0.0001 -0.0001
                                            0.0001
    50. (0.02827) LP*( 6)Zn  20           s(  3.22%)p29.06( 93.45%)d 0.91(  2.93%)
                                                  f 0.12(  0.40%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.1277  0.1224
                                            0.0172  0.0240  0.0004  0.0000  0.0000
                                            0.0000  0.0000 -0.8293 -0.1236 -0.0125
                                            0.0001 -0.0002  0.0000  0.0000  0.4629
                                            0.0122  0.0734 -0.0020  0.0001  0.0000
                                            0.0000 -0.0718 -0.0725  0.0348  0.0020
                                            0.0000  0.0099 -0.0762  0.0663 -0.0054
                                           -0.0026 -0.0845 -0.0038  0.0020  0.0000
                                            0.0734 -0.0034  0.0005  0.0010  0.0052
                                            0.0008 -0.0104  0.0013 -0.0769  0.0174
                                           -0.0065  0.0099 -0.0036 -0.0006 -0.0037
                                            0.0135 -0.0011  0.0154 -0.0198  0.0003
                                            0.0066 -0.0004 -0.0006  0.0232 -0.0026
                                           -0.0013 -0.0317  0.0380 -0.0010 -0.0001
                                           -0.0032  0.0002  0.0010  0.0005 -0.0006
                                            0.0014  0.0011  0.0013 -0.0002 -0.0008
                                            0.0033
    51. (0.00899) LP*( 7)Zn  20           s(  0.46%)p99.99( 96.38%)d 6.09(  2.78%)
                                                  f 0.83(  0.38%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0379  0.0520
                                            0.0061 -0.0200  0.0006  0.0000 -0.0001
                                            0.0000  0.0000 -0.3254 -0.0448  0.0198
                                           -0.0025 -0.0001  0.0000  0.0000 -0.7228
                                            0.2838  0.0235 -0.0001  0.0001  0.0000
                                            0.0000 -0.4777 -0.1474  0.0450  0.0045
                                           -0.0001 -0.0003  0.0529  0.0416  0.0087
                                           -0.0026 -0.1026 -0.0150  0.0043  0.0037
                                            0.0776  0.0263 -0.0014 -0.0045 -0.0261
                                           -0.0027  0.0009 -0.0032  0.0701  0.0095
                                            0.0024  0.0125  0.0069 -0.0014  0.0084
                                            0.0014 -0.0010 -0.0358  0.0069  0.0020
                                            0.0024  0.0084 -0.0012  0.0259  0.0092
                                           -0.0025  0.0292 -0.0047 -0.0020  0.0210
                                           -0.0052 -0.0013 -0.0022  0.0004  0.0000
                                           -0.0007 -0.0018  0.0004  0.0008  0.0020
                                           -0.0022
    52. (0.00667) LP*( 8)Zn  20           s(  0.63%)p99.99( 97.13%)d 3.26(  2.06%)
                                                  f 0.28(  0.17%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0552  0.0562
                                           -0.0086 -0.0058 -0.0014  0.0000  0.0000
                                            0.0000  0.0000  0.3452 -0.1447  0.0196
                                            0.0046  0.0000  0.0000  0.0000  0.4007
                                           -0.0683 -0.0034  0.0045  0.0002  0.0000
                                            0.0000 -0.8020 -0.1392  0.0543  0.0015
                                           -0.0002 -0.0040 -0.0068 -0.0254 -0.0001
                                           -0.0003  0.0397  0.0001 -0.0011  0.0076
                                            0.0963  0.0543  0.0022  0.0010 -0.0721
                                           -0.0088  0.0008 -0.0011  0.0194  0.0192
                                            0.0021  0.0029  0.0166 -0.0022  0.0149
                                           -0.0029 -0.0008 -0.0002 -0.0036  0.0008
                                            0.0129  0.0046 -0.0015  0.0020 -0.0025
                                            0.0003 -0.0109 -0.0037  0.0009  0.0295
                                            0.0025 -0.0024 -0.0002  0.0001  0.0003
                                            0.0004 -0.0011  0.0000 -0.0005  0.0017
                                            0.0018
    53. (0.01187) RY*( 1) C   1           s( 10.35%)p 8.25( 85.39%)d 0.38(  3.94%)
                                                  f 0.03(  0.32%)
                                            0.0000  0.0222  0.3196 -0.0289  0.0021
                                            0.0227  0.0607 -0.0097  0.0138  0.0367
                                            0.8557 -0.0291 -0.0391 -0.0080 -0.3358
                                           -0.0158 -0.0177  0.0072 -0.0068  0.0217
                                           -0.0351  0.0059 -0.0133 -0.0314  0.0706
                                           -0.0155  0.1459  0.0464  0.0200  0.0787
                                            0.0339  0.0052 -0.0260  0.0030  0.0120
                                           -0.0224  0.0297  0.0276  0.0145
    54. (0.00601) RY*( 2) C   1           s(  2.28%)p 1.53(  3.49%)d40.76( 92.84%)
                                                  f 0.62(  1.40%)
                                            0.0000  0.0135  0.1457  0.0369 -0.0030
                                           -0.0163 -0.0957 -0.0372 -0.0370 -0.0120
                                            0.0565  0.0614 -0.0186 -0.0271  0.0827
                                            0.0872 -0.0064  0.7415  0.1648 -0.0103
                                            0.0283 -0.1126  0.0274  0.4236 -0.0932
                                           -0.0041 -0.1045  0.0555 -0.0057 -0.3569
                                           -0.0866 -0.0037  0.0026  0.0288  0.0629
                                            0.0207  0.0640  0.0676  0.0106
    55. (0.00515) RY*( 3) C   1           s(  0.35%)p61.00( 21.45%)d99.99( 77.38%)
                                                  f 2.31(  0.81%)
                                            0.0000  0.0092  0.0529 -0.0222 -0.0119
                                            0.0219 -0.3776  0.0012 -0.0134  0.0017
                                            0.1447  0.0370  0.0078 -0.0334  0.1649
                                            0.1396  0.0341 -0.4644 -0.0251  0.0139
                                            0.4485 -0.1307  0.0386  0.4936 -0.1353
                                            0.0424 -0.1513  0.2227 -0.0233  0.0085
                                            0.0238  0.0137 -0.0067  0.0071  0.0227
                                            0.0396 -0.0518 -0.0567  0.0073
    56. (0.00374) RY*( 4) C   1           s(  0.35%)p99.99( 82.62%)d48.19( 16.82%)
                                                  f 0.61(  0.21%)
                                            0.0000 -0.0085  0.0496 -0.0309  0.0020
                                            0.0013  0.8263  0.0121  0.0139  0.0333
                                            0.1233  0.0987 -0.0634 -0.0198  0.3330
                                            0.0224  0.0348 -0.0993 -0.0287  0.0063
                                            0.0765 -0.0115  0.0118  0.1187 -0.0776
                                            0.0268 -0.3472  0.0939  0.0188 -0.0216
                                            0.0020  0.0175  0.0079  0.0125  0.0075
                                           -0.0146  0.0035 -0.0318  0.0250
    57. (0.00121) RY*( 5) C   1           s( 32.99%)p 0.41( 13.69%)d 1.58( 52.27%)
                                                  f 0.03(  1.05%)
                                            0.0000  0.0084  0.5743 -0.0034  0.0026
                                           -0.0076 -0.2183  0.0606  0.0156  0.0231
                                           -0.1382  0.0941 -0.1446 -0.0301  0.1849
                                           -0.0268  0.0054  0.0133 -0.0985 -0.0124
                                           -0.2303 -0.2950  0.0182 -0.2715  0.1827
                                           -0.0035 -0.3587  0.2652  0.0501  0.2137
                                           -0.1274  0.0419  0.0143 -0.0025  0.0043
                                           -0.0199  0.0855  0.0455  0.0230
    58. (0.00095) RY*( 6) C   1           s(  7.10%)p 1.18(  8.36%)d11.85( 84.10%)
                                                  f 0.06(  0.45%)
                                            0.0000  0.0052  0.2663  0.0013  0.0020
                                           -0.0132 -0.0409  0.0341  0.0008  0.0242
                                           -0.1531  0.0479 -0.0898  0.0170 -0.1827
                                           -0.0896  0.0670 -0.1436  0.2939 -0.0260
                                           -0.1803  0.5708 -0.0224  0.2007  0.1531
                                            0.0161 -0.2429  0.0400  0.0501 -0.1427
                                            0.4757 -0.0265  0.0113  0.0140  0.0009
                                            0.0243  0.0260  0.0514  0.0167
    59. (0.00047) RY*( 7) C   1           s( 27.17%)p 0.66( 18.03%)d 1.95( 53.04%)
                                                  f 0.06(  1.76%)
                                            0.0000 -0.0075  0.5064 -0.0770 -0.0966
                                           -0.0235 -0.0440 -0.0551 -0.0473 -0.0026
                                           -0.0190 -0.0889 -0.0170 -0.0065  0.3779
                                           -0.1419  0.0310 -0.1152 -0.0508 -0.0367
                                            0.0409  0.1753 -0.0278 -0.0947 -0.3799
                                           -0.0240  0.3014 -0.4198 -0.0306 -0.2302
                                           -0.0682  0.0220 -0.0181  0.0066  0.0239
                                           -0.0692 -0.0331 -0.0980  0.0335
    60. (0.00028) RY*( 8) C   1           s( 14.78%)p 3.99( 58.94%)d 1.74( 25.68%)
                                                  f 0.04(  0.60%)
                                            0.0000 -0.0053  0.3704 -0.0618 -0.0823
                                           -0.0164  0.2645 -0.1021  0.0469  0.0009
                                           -0.3910 -0.0147 -0.0762 -0.0056 -0.5640
                                            0.1506 -0.0828  0.0089 -0.0331  0.0107
                                            0.2888 -0.1327 -0.0056  0.2156 -0.0658
                                           -0.0101  0.1209 -0.1208 -0.0514  0.2380
                                           -0.1212  0.0173 -0.0417 -0.0025 -0.0612
                                           -0.0019  0.0095  0.0141  0.0145
    61. (0.00021) RY*( 9) C   1           s(  5.20%)p 5.51( 28.67%)d12.22( 63.51%)
                                                  f 0.50(  2.62%)
                                            0.0000  0.0093 -0.0783  0.2048 -0.0620
                                            0.0009 -0.0805 -0.0913  0.1347  0.0087
                                            0.0498  0.1945 -0.2464 -0.0031 -0.3306
                                            0.0343  0.2054 -0.0673 -0.1365 -0.0692
                                            0.2074 -0.0147  0.0548 -0.3416 -0.1409
                                           -0.0110 -0.4037 -0.1512 -0.0293 -0.4693
                                           -0.1232 -0.0465  0.0309  0.0077 -0.0100
                                           -0.0601 -0.0712 -0.1248  0.0294
    62. (0.00014) RY*(10) C   1           s(  5.78%)p 1.64(  9.48%)d14.53( 83.98%)
                                                  f 0.13(  0.75%)
                                            0.0000  0.0054 -0.0325  0.2009  0.1278
                                            0.0077 -0.0491 -0.0344  0.2456  0.0032
                                            0.0568 -0.0882 -0.0294  0.0033  0.0464
                                           -0.0993  0.0834  0.0426 -0.2298 -0.0422
                                           -0.1630 -0.3440  0.0301  0.2555  0.0476
                                           -0.0423 -0.1810 -0.5581  0.0003  0.2034
                                            0.4256 -0.0402  0.0176  0.0409 -0.0157
                                           -0.0554 -0.0027 -0.0424  0.0206
    63. (0.00007) RY*(11) C   1           s(  2.58%)p24.12( 62.20%)d13.50( 34.80%)
                                                  f 0.16(  0.42%)
    64. (0.00005) RY*(12) C   1           s( 10.90%)p 3.48( 37.95%)d 4.31( 46.97%)
                                                  f 0.38(  4.18%)
    65. (0.00003) RY*(13) C   1           s(  4.16%)p 2.35(  9.78%)d18.48( 76.92%)
                                                  f 2.20(  9.14%)
    66. (0.00001) RY*(14) C   1           s(  0.58%)p 3.21(  1.85%)d99.99( 97.56%)
                                                  f 0.02(  0.01%)
    67. (0.00002) RY*(15) C   1           s(  9.81%)p 6.29( 61.74%)d 1.41( 13.86%)
                                                  f 1.49( 14.59%)
    68. (0.00002) RY*(16) C   1           s(  3.93%)p15.44( 60.74%)d 6.10( 23.99%)
                                                  f 2.88( 11.33%)
    69. (0.00000) RY*(17) C   1           s( 62.38%)p 0.18( 11.16%)d 0.40( 24.77%)
                                                  f 0.03(  1.68%)
    70. (0.00000) RY*(18) C   1           s(  0.15%)p 4.12(  0.62%)d99.99( 99.20%)
                                                  f 0.20(  0.03%)
    71. (0.00000) RY*(19) C   1           s(  0.89%)p96.74( 85.84%)d13.73( 12.18%)
                                                  f 1.23(  1.09%)
    72. (0.00000) RY*(20) C   1           s(  2.27%)p 6.90( 15.69%)d35.31( 80.32%)
                                                  f 0.76(  1.72%)
    73. (0.00000) RY*(21) C   1           s(  0.11%)p 8.07(  0.85%)d99.99( 98.99%)
                                                  f 0.57(  0.06%)
    74. (0.00000) RY*(22) C   1           s(  4.58%)p19.53( 89.50%)d 1.23(  5.62%)
                                                  f 0.06(  0.29%)
    75. (0.00000) RY*(23) C   1           s(  0.30%)p 9.48(  2.85%)d99.99( 96.60%)
                                                  f 0.84(  0.25%)
    76. (0.00000) RY*(24) C   1           s(  0.15%)p22.20(  3.23%)d99.99( 96.02%)
                                                  f 4.15(  0.60%)
    77. (0.00000) RY*(25) C   1           s( 83.34%)p 0.15( 12.73%)d 0.04(  3.17%)
                                                  f 0.01(  0.76%)
    78. (0.00001) RY*(26) C   1           s(  5.23%)p14.44( 75.45%)d 3.67( 19.17%)
                                                  f 0.03(  0.16%)
    79. (0.00000) RY*(27) C   1           s(  0.25%)p 5.96(  1.50%)d99.99( 97.96%)
                                                  f 1.15(  0.29%)
    80. (0.00000) RY*(28) C   1           s(  0.68%)p 8.34(  5.69%)d 1.43(  0.98%)
                                                  f99.99( 92.65%)
    81. (0.00000) RY*(29) C   1           s(  0.09%)p51.60(  4.83%)d15.75(  1.47%)
                                                  f99.99( 93.61%)
    82. (0.00000) RY*(30) C   1           s(  0.20%)p22.66(  4.61%)d 4.98(  1.01%)
                                                  f99.99( 94.17%)
    83. (0.00000) RY*(31) C   1           s(  0.06%)p74.63(  4.62%)d52.42(  3.25%)
                                                  f99.99( 92.07%)
    84. (0.00000) RY*(32) C   1           s(  0.23%)p42.58(  9.94%)d 9.49(  2.21%)
                                                  f99.99( 87.62%)
    85. (0.00000) RY*(33) C   1           s(  0.28%)p20.65(  5.70%)d18.13(  5.00%)
                                                  f99.99( 89.03%)
    86. (0.00000) RY*(34) C   1           s(  0.39%)p 3.93(  1.53%)d 9.89(  3.85%)
                                                  f99.99( 94.23%)
    87. (0.00406) RY*( 1) O   2           s(  1.03%)p92.77( 95.32%)d 3.47(  3.57%)
                                                  f 0.08(  0.08%)
                                            0.0000 -0.0194 -0.0605  0.0789 -0.0047
                                            0.0137 -0.8287 -0.0522  0.0184 -0.0184
                                            0.4079  0.0735 -0.0046  0.0022 -0.3001
                                           -0.0210  0.0249 -0.1379 -0.0148 -0.0249
                                            0.0041  0.0354  0.0059 -0.0148 -0.0381
                                           -0.0087 -0.0268  0.0245 -0.0013 -0.0799
                                            0.0713  0.0000  0.0080  0.0011 -0.0102
                                            0.0069 -0.0105 -0.0101 -0.0188
    88. (0.00271) RY*( 2) O   2           s( 16.74%)p 4.65( 77.77%)d 0.31(  5.24%)
                                                  f 0.01(  0.24%)
                                            0.0000  0.0126  0.4076  0.0332 -0.0048
                                           -0.0021 -0.3252  0.0365  0.0433 -0.0008
                                           -0.7658 -0.1439  0.0001 -0.0010 -0.2474
                                           -0.0172  0.0113  0.0222 -0.1425 -0.0133
                                           -0.0095  0.0298  0.0027 -0.1120  0.0081
                                           -0.0064  0.0766 -0.0720  0.0064 -0.0787
                                           -0.0219  0.0083 -0.0112 -0.0024  0.0187
                                           -0.0125  0.0018 -0.0253  0.0336
    89. (0.00098) RY*( 3) O   2           s(  0.11%)p99.99( 91.35%)d76.79(  8.08%)
                                                  f 4.38(  0.46%)
                                            0.0000  0.0053  0.0316  0.0000  0.0049
                                            0.0045  0.3887 -0.0181 -0.0232  0.0136
                                            0.1184  0.1299 -0.0302 -0.0201 -0.8522
                                            0.0206  0.0492  0.0221  0.0743  0.0204
                                            0.0221 -0.0387 -0.0052 -0.1965 -0.0349
                                           -0.0370  0.1061  0.0739  0.0049 -0.0370
                                            0.1133  0.0159  0.0128 -0.0052  0.0358
                                            0.0397  0.0061 -0.0285 -0.0267
    90. (0.00051) RY*( 4) O   2           s( 18.88%)p 0.26(  4.90%)d 4.02( 75.91%)
                                                  f 0.02(  0.31%)
                                            0.0000 -0.0090  0.4272 -0.0789  0.0033
                                           -0.0245  0.0217  0.0902  0.0617  0.0270
                                            0.1660  0.0183 -0.0325  0.0095 -0.0055
                                           -0.0703 -0.0356  0.1220 -0.1274 -0.0128
                                            0.5525 -0.1870  0.0117 -0.0765  0.1070
                                            0.0119 -0.5764  0.1385 -0.0094  0.1091
                                           -0.0801 -0.0124  0.0069  0.0170 -0.0225
                                           -0.0217 -0.0340  0.0235 -0.0071
    91. (0.00025) RY*( 5) O   2           s(  2.91%)p 2.70(  7.84%)d29.54( 85.91%)
                                                  f 1.15(  3.34%)
                                            0.0000 -0.0113  0.1701  0.0042 -0.0016
                                           -0.0184  0.0935 -0.0406 -0.0055 -0.0198
                                           -0.0344  0.0971 -0.1263  0.0036  0.1587
                                           -0.1192  0.0362 -0.7380  0.2257  0.0269
                                           -0.0144 -0.0658  0.0029 -0.2589  0.2103
                                            0.0040 -0.0419  0.1190 -0.0278 -0.3389
                                            0.1207 -0.0301 -0.0130 -0.0265 -0.0654
                                            0.0596 -0.0581 -0.0658 -0.1302
    92. (0.00021) RY*( 6) O   2           s(  1.91%)p 6.58( 12.58%)d43.66( 83.47%)
                                                  f 1.07(  2.04%)
                                            0.0000 -0.0140  0.1220  0.0626 -0.0110
                                            0.0114  0.0601  0.1112  0.0380  0.0230
                                            0.0369  0.1627  0.1432 -0.0119 -0.0456
                                           -0.2365 -0.0350  0.1188 -0.0936 -0.0197
                                           -0.6841  0.1223  0.0106  0.0117 -0.0116
                                            0.0282 -0.5246  0.0792  0.0188 -0.2089
                                           -0.0393  0.0174 -0.0592 -0.0075  0.0420
                                           -0.0451  0.0578  0.0743  0.0647
    93. (0.00016) RY*( 7) O   2           s( 46.75%)p 0.56( 26.18%)d 0.56( 26.11%)
                                                  f 0.02(  0.96%)
                                            0.0000  0.0034  0.6775  0.0908  0.0175
                                            0.0129  0.0631  0.1669 -0.0115 -0.0157
                                            0.3715 -0.1760 -0.1831  0.0054  0.0768
                                            0.1441  0.0137  0.0555 -0.0673  0.0069
                                           -0.2265  0.0476  0.0043  0.2012  0.0160
                                           -0.0048  0.3932  0.0387 -0.0416 -0.0062
                                           -0.0270 -0.0226 -0.0194  0.0028 -0.0168
                                            0.0017  0.0092  0.0135 -0.0933
    94. (0.00006) RY*( 8) O   2           s(  9.59%)p 4.16( 39.94%)d 4.50( 43.20%)
                                                  f 0.76(  7.27%)
    95. (0.00007) RY*( 9) O   2           s(  7.17%)p 0.94(  6.74%)d11.58( 83.05%)
                                                  f 0.42(  3.04%)
    96. (0.00005) RY*(10) O   2           s( 16.11%)p 3.65( 58.82%)d 1.40( 22.61%)
                                                  f 0.15(  2.46%)
    97. (0.00003) RY*(11) O   2           s(  3.86%)p18.84( 72.73%)d 4.98( 19.24%)
                                                  f 1.08(  4.17%)
    98. (0.00002) RY*(12) O   2           s(  0.44%)p45.50( 19.85%)d99.99( 70.77%)
                                                  f20.51(  8.95%)
    99. (0.00001) RY*(13) O   2           s( 43.48%)p 1.06( 46.26%)d 0.22(  9.37%)
                                                  f 0.02(  0.89%)
   100. (0.00000) RY*(14) O   2           s(  4.40%)p20.19( 88.91%)d 1.51(  6.64%)
                                                  f 0.01(  0.05%)
   101. (0.00000) RY*(15) O   2           s(  0.00%)p 1.00(  0.25%)d99.99( 99.73%)
                                                  f 0.08(  0.02%)
   102. (0.00001) RY*(16) O   2           s(  1.11%)p64.97( 72.30%)d16.56( 18.43%)
                                                  f 7.34(  8.16%)
   103. (0.00000) RY*(17) O   2           s(  0.30%)p15.75(  4.72%)d99.99( 94.22%)
                                                  f 2.55(  0.76%)
   104. (0.00000) RY*(18) O   2           s(  0.01%)p 1.00(  0.13%)d99.99( 99.84%)
                                                  f 0.16(  0.02%)
   105. (0.00001) RY*(19) O   2           s( 13.04%)p 1.49( 19.39%)d 5.18( 67.56%)
                                                  f 0.00(  0.01%)
   106. (0.00000) RY*(20) O   2           s(  6.45%)p 1.65( 10.62%)d12.82( 82.65%)
                                                  f 0.04(  0.28%)
   107. (0.00000) RY*(21) O   2           s(  0.02%)p26.75(  0.66%)d99.99( 99.20%)
                                                  f 4.38(  0.11%)
   108. (0.00000) RY*(22) O   2           s( 99.72%)p 0.00(  0.12%)d 0.00(  0.14%)
                                                  f 0.00(  0.02%)
   109. (0.00000) RY*(23) O   2           s(  0.63%)p25.86( 16.31%)d99.99( 82.88%)
                                                  f 0.29(  0.19%)
   110. (0.00000) RY*(24) O   2           s(  0.01%)p92.09(  0.97%)d99.99( 98.91%)
                                                  f10.61(  0.11%)
   111. (0.00000) RY*(25) O   2           s(  0.60%)p99.99( 94.97%)d 5.50(  3.32%)
                                                  f 1.85(  1.11%)
   112. (0.00000) RY*(26) O   2           s(  2.73%)p 2.61(  7.12%)d32.93( 89.91%)
                                                  f 0.09(  0.24%)
   113. (0.00000) RY*(27) O   2           s(  0.12%)p 2.68(  0.32%)d99.99( 99.50%)
                                                  f 0.59(  0.07%)
   114. (0.00000) RY*(28) O   2           s(  0.05%)p10.76(  0.50%)d19.01(  0.88%)
                                                  f99.99( 98.58%)
   115. (0.00000) RY*(29) O   2           s(  0.43%)p 2.27(  0.97%)d 2.64(  1.13%)
                                                  f99.99( 97.48%)
   116. (0.00000) RY*(30) O   2           s(  0.12%)p 3.77(  0.47%)d11.22(  1.40%)
                                                  f99.99( 98.01%)
   117. (0.00000) RY*(31) O   2           s(  0.14%)p23.58(  3.40%)d29.92(  4.32%)
                                                  f99.99( 92.13%)
   118. (0.00000) RY*(32) O   2           s(  0.26%)p 3.83(  1.00%)d10.89(  2.85%)
                                                  f99.99( 95.88%)
   119. (0.00000) RY*(33) O   2           s(  0.32%)p 4.39(  1.42%)d 7.87(  2.54%)
                                                  f99.99( 95.71%)
   120. (0.00000) RY*(34) O   2           s(  0.67%)p24.03( 16.03%)d 9.71(  6.48%)
                                                  f99.99( 76.83%)
   121. (0.00333) RY*( 1) N   3           s(  0.09%)p99.99( 92.51%)d78.60(  7.28%)
                                                  f 1.29(  0.12%)
                                            0.0000 -0.0108  0.0283 -0.0001 -0.0025
                                            0.0020 -0.5055  0.0088  0.0280 -0.0071
                                            0.5783  0.0101  0.0010 -0.0009  0.5775
                                            0.0112 -0.0196  0.1782 -0.0560  0.0134
                                            0.0428  0.0167  0.0190 -0.1059  0.0206
                                            0.0004 -0.0952  0.1135  0.0030  0.0196
                                            0.0217  0.0276 -0.0025  0.0076  0.0067
                                            0.0105  0.0126 -0.0238 -0.0157
   122. (0.00229) RY*( 2) N   3           s( 10.61%)p 7.48( 79.41%)d 0.93(  9.92%)
                                                  f 0.01(  0.06%)
                                            0.0000 -0.0183  0.3230  0.0381  0.0017
                                            0.0027  0.0807  0.0174  0.0297 -0.0117
                                            0.6166 -0.0710  0.0250  0.0049 -0.6321
                                            0.0230  0.0184  0.0731 -0.0413  0.0149
                                            0.0672  0.0405  0.0061  0.0202  0.0994
                                            0.0096  0.0135  0.2223  0.0391 -0.1513
                                            0.0273 -0.0237  0.0022 -0.0125 -0.0109
                                            0.0059 -0.0143  0.0074  0.0066
   123. (0.00089) RY*( 3) N   3           s( 25.73%)p 0.98( 25.26%)d 1.85( 47.49%)
                                                  f 0.06(  1.52%)
                                            0.0000 -0.0100  0.5070 -0.0119 -0.0061
                                            0.0211  0.3424 -0.1211  0.0746 -0.0041
                                            0.0121 -0.0593  0.0260  0.0084  0.3196
                                            0.0888  0.0144 -0.1911  0.0628  0.0280
                                            0.4705 -0.1984  0.0290 -0.2360  0.0747
                                           -0.0056  0.3177 -0.0938  0.0242 -0.0124
                                            0.0089 -0.0172 -0.0102  0.0528  0.0547
                                            0.0298  0.0063  0.0707 -0.0584
   124. (0.00063) RY*( 4) N   3           s( 15.22%)p 3.69( 56.22%)d 1.86( 28.25%)
                                                  f 0.02(  0.31%)
                                            0.0000 -0.0047  0.3894  0.0165 -0.0175
                                           -0.0177 -0.5717 -0.0182  0.0853 -0.0046
                                           -0.3798  0.0308 -0.0705 -0.0013 -0.2597
                                            0.0856  0.0489  0.3125 -0.2092 -0.0129
                                            0.0418 -0.0921  0.0109 -0.2830 -0.0391
                                           -0.0205  0.0789 -0.1845 -0.0021 -0.0666
                                           -0.0617 -0.0013  0.0222  0.0268 -0.0058
                                            0.0175 -0.0030 -0.0243 -0.0314
   125. (0.00039) RY*( 5) N   3           s(  4.44%)p 2.28( 10.12%)d18.85( 83.68%)
                                                  f 0.40(  1.76%)
                                            0.0000 -0.0029  0.2104 -0.0065 -0.0079
                                           -0.0022 -0.1909  0.0576 -0.0538 -0.0118
                                           -0.0923 -0.0219 -0.0183 -0.0079  0.0590
                                           -0.2131  0.0112 -0.0204  0.2079  0.0068
                                            0.2743  0.2513 -0.0086  0.5724 -0.1311
                                            0.0404 -0.0492 -0.1789  0.0229 -0.3812
                                            0.3575 -0.0129 -0.0286 -0.0324  0.0143
                                           -0.0343 -0.0190  0.0796 -0.0872
   126. (0.00022) RY*( 6) N   3           s( 17.43%)p 0.89( 15.57%)d 3.76( 65.54%)
                                                  f 0.08(  1.47%)
                                            0.0000  0.0043  0.4061 -0.0960  0.0096
                                           -0.0061  0.2192 -0.1932  0.1935  0.0108
                                           -0.0636  0.0797  0.0745 -0.0114  0.1007
                                           -0.0621  0.0513  0.1822  0.2030  0.1262
                                           -0.2163 -0.0264 -0.0025  0.0185 -0.0359
                                            0.0293 -0.7006 -0.0171  0.0085  0.0806
                                           -0.1311 -0.0104 -0.0089  0.0128 -0.0028
                                           -0.0008 -0.0723 -0.0470 -0.0834
   127. (0.00016) RY*( 7) N   3           s(  0.77%)p10.75(  8.25%)d99.99( 86.91%)
                                                  f 5.31(  4.08%)
                                            0.0000  0.0081  0.0835 -0.0202 -0.0150
                                           -0.0166  0.0662 -0.0563 -0.1804 -0.0161
                                            0.0588  0.0477 -0.1482 -0.0059  0.0360
                                            0.1094  0.0298  0.4849  0.2439 -0.0361
                                           -0.0289 -0.2667 -0.0169  0.4556 -0.1300
                                            0.0542  0.3185 -0.0211  0.0354  0.2156
                                           -0.3453  0.0681 -0.0738 -0.0170  0.0137
                                           -0.0468  0.0638 -0.0622  0.1572
   128. (0.00011) RY*( 8) N   3           s(  4.40%)p 3.65( 16.04%)d17.06( 75.07%)
                                                  f 1.02(  4.49%)
                                            0.0000  0.0137  0.1956  0.0743  0.0069
                                            0.0066 -0.1965 -0.1386 -0.0832  0.0037
                                            0.0682  0.0854  0.0094  0.0023  0.0231
                                            0.2603 -0.1235 -0.5222  0.0030  0.0426
                                           -0.4961 -0.3264  0.0252  0.2008 -0.1393
                                           -0.0433  0.0965 -0.0284  0.0592 -0.1875
                                           -0.0700 -0.0872 -0.1002  0.0870  0.0471
                                            0.0399 -0.0276  0.0338 -0.1467
   129. (0.00007) RY*( 9) N   3           s(  1.34%)p15.18( 20.38%)d57.75( 77.56%)
                                                  f 0.53(  0.72%)
   130. (0.00004) RY*(10) N   3           s( 11.66%)p 3.60( 42.00%)d 3.14( 36.66%)
                                                  f 0.83(  9.69%)
   131. (0.00003) RY*(11) N   3           s(  8.79%)p 3.55( 31.19%)d 5.33( 46.89%)
                                                  f 1.49( 13.13%)
   132. (0.00004) RY*(12) N   3           s( 19.18%)p 1.57( 30.13%)d 2.51( 48.08%)
                                                  f 0.14(  2.61%)
   133. (0.00004) RY*(13) N   3           s( 10.12%)p 3.21( 32.44%)d 2.89( 29.26%)
                                                  f 2.78( 28.17%)
   134. (0.00000) RY*(14) N   3           s( 39.32%)p 0.15(  5.75%)d 1.32( 51.72%)
                                                  f 0.08(  3.21%)
   135. (0.00000) RY*(15) N   3           s(  0.18%)p 7.49(  1.35%)d99.99( 97.98%)
                                                  f 2.71(  0.49%)
   136. (0.00001) RY*(16) N   3           s(  2.53%)p12.60( 31.86%)d25.52( 64.50%)
                                                  f 0.44(  1.11%)
   137. (0.00000) RY*(17) N   3           s(  6.90%)p10.75( 74.22%)d 2.59( 17.89%)
                                                  f 0.14(  1.00%)
   138. (0.00000) RY*(18) N   3           s(  0.12%)p 8.49(  0.98%)d99.99( 98.67%)
                                                  f 2.01(  0.23%)
   139. (0.00000) RY*(19) N   3           s(  0.39%)p99.99( 78.90%)d49.55( 19.23%)
                                                  f 3.80(  1.47%)
   140. (0.00000) RY*(20) N   3           s(  3.23%)p 4.11( 13.26%)d25.74( 83.02%)
                                                  f 0.15(  0.50%)
   141. (0.00000) RY*(21) N   3           s(  0.21%)p 3.78(  0.81%)d99.99( 98.76%)
                                                  f 1.01(  0.22%)
   142. (0.00000) RY*(22) N   3           s(  6.98%)p 6.46( 45.12%)d 6.49( 45.31%)
                                                  f 0.37(  2.58%)
   143. (0.00001) RY*(23) N   3           s(  5.82%)p12.11( 70.50%)d 3.63( 21.13%)
                                                  f 0.44(  2.55%)
   144. (0.00000) RY*(24) N   3           s(  0.12%)p 5.45(  0.65%)d99.99( 98.64%)
                                                  f 4.97(  0.59%)
   145. (0.00000) RY*(25) N   3           s(  0.14%)p99.99( 96.20%)d25.15(  3.46%)
                                                  f 1.53(  0.21%)
   146. (0.00000) RY*(26) N   3           s( 98.86%)p 0.00(  0.16%)d 0.01(  0.93%)
                                                  f 0.00(  0.05%)
   147. (0.00000) RY*(27) N   3           s(  0.04%)p28.01(  1.13%)d99.99( 98.74%)
                                                  f 1.98(  0.08%)
   148. (0.00000) RY*(28) N   3           s(  1.68%)p 2.09(  3.52%)d 3.56(  6.00%)
                                                  f52.71( 88.80%)
   149. (0.00000) RY*(29) N   3           s(  0.22%)p16.09(  3.53%)d19.73(  4.32%)
                                                  f99.99( 91.93%)
   150. (0.00000) RY*(30) N   3           s(  0.01%)p58.18(  0.66%)d99.99(  1.92%)
                                                  f99.99( 97.41%)
   151. (0.00000) RY*(31) N   3           s(  1.82%)p 3.31(  6.02%)d 4.58(  8.33%)
                                                  f46.08( 83.83%)
   152. (0.00000) RY*(32) N   3           s(  0.57%)p 3.52(  2.00%)d20.41( 11.61%)
                                                  f99.99( 85.81%)
   153. (0.00000) RY*(33) N   3           s(  0.84%)p 2.38(  1.99%)d10.29(  8.59%)
                                                  f99.99( 88.58%)
   154. (0.00000) RY*(34) N   3           s(  0.42%)p 5.18(  2.16%)d38.86( 16.24%)
                                                  f99.99( 81.17%)
   155. (0.00577) RY*( 1) C   4           s(  1.09%)p86.18( 94.36%)d 3.97(  4.35%)
                                                  f 0.18(  0.20%)
                                            0.0000  0.0059  0.1010 -0.0174  0.0202
                                            0.0130 -0.6813  0.0250  0.0598  0.0293
                                           -0.6757 -0.0179  0.0075 -0.0035 -0.1198
                                            0.0543  0.0042 -0.0823  0.0823  0.0189
                                            0.0267  0.0195  0.0097 -0.0452  0.1327
                                            0.0084 -0.0022  0.0714 -0.0014 -0.0565
                                            0.0185 -0.0024 -0.0188 -0.0152  0.0076
                                            0.0278  0.0058  0.0152  0.0174
   156. (0.00199) RY*( 2) C   4           s(  5.19%)p11.71( 60.77%)d 6.53( 33.91%)
                                                  f 0.03(  0.13%)
                                            0.0000 -0.0122  0.2271  0.0018  0.0138
                                           -0.0350 -0.2995  0.1031  0.0465  0.0167
                                            0.4665 -0.0518 -0.0014 -0.0283 -0.5063
                                            0.1493 -0.0627 -0.2463  0.0771 -0.0275
                                            0.2968 -0.1590  0.0255 -0.0073  0.0060
                                           -0.0233  0.3235 -0.2220 -0.0098  0.0463
                                            0.0186 -0.0234  0.0205  0.0001  0.0135
                                           -0.0078  0.0096 -0.0105  0.0218
   157. (0.00156) RY*( 3) C   4           s( 24.21%)p 1.10( 26.55%)d 1.95( 47.12%)
                                                  f 0.09(  2.12%)
                                            0.0000 -0.0055  0.4912  0.0120  0.0259
                                            0.0010  0.0365 -0.2037 -0.0440 -0.0044
                                            0.0213  0.1094 -0.0444 -0.0322  0.3643
                                            0.2555 -0.0856 -0.4527 -0.0975 -0.0037
                                           -0.2327 -0.1846  0.0002  0.1875  0.0490
                                           -0.0198  0.1125  0.1531  0.0240 -0.0953
                                           -0.2846 -0.0617 -0.0188 -0.1244  0.0538
                                           -0.0247  0.0270 -0.0086 -0.0323
   158. (0.00124) RY*( 4) C   4           s(  0.30%)p99.99( 52.67%)d99.99( 46.57%)
                                                  f 1.55(  0.46%)
                                            0.0000  0.0242  0.0433  0.0217 -0.0055
                                            0.0173  0.5279  0.0883  0.0963 -0.0026
                                           -0.3930 -0.1556  0.0585  0.0020 -0.1917
                                            0.0748 -0.0789 -0.3016  0.2729 -0.0218
                                            0.4194 -0.1329  0.0127  0.0440  0.0520
                                            0.0137 -0.0805  0.1281  0.0344  0.2619
                                           -0.0930  0.0013  0.0281  0.0584  0.0137
                                           -0.0003  0.0142 -0.0015 -0.0013
   159. (0.00086) RY*( 5) C   4           s( 38.73%)p 0.64( 24.71%)d 0.92( 35.75%)
                                                  f 0.02(  0.81%)
                                            0.0000  0.0000  0.6194 -0.0208 -0.0568
                                           -0.0107  0.1355  0.0861  0.0767  0.0092
                                           -0.0445  0.0570 -0.0369 -0.0140 -0.4362
                                           -0.1287  0.0407  0.3608 -0.2621  0.0161
                                           -0.1733  0.0191 -0.0111  0.0936  0.0332
                                            0.0491 -0.2955  0.1335 -0.0782  0.0554
                                           -0.0240  0.0250  0.0351  0.0400  0.0220
                                           -0.0226  0.0471 -0.0119 -0.0439
   160. (0.00056) RY*( 6) C   4           s(  5.53%)p 7.89( 43.62%)d 8.99( 49.72%)
                                                  f 0.20(  1.13%)
                                            0.0000 -0.0110  0.2241 -0.0654 -0.0260
                                           -0.0284 -0.2666  0.1157  0.0580  0.0160
                                            0.2645 -0.2700 -0.0192  0.0103  0.4442
                                           -0.0737 -0.0356  0.1656  0.0448 -0.0094
                                            0.5172  0.0738 -0.0476 -0.0174  0.0305
                                            0.0105 -0.3215  0.2457  0.0768  0.0880
                                           -0.1079 -0.0449  0.0537  0.0543 -0.0029
                                            0.0090  0.0425 -0.0254  0.0541
   161. (0.00024) RY*( 7) C   4           s(  1.73%)p 7.68( 13.30%)d47.83( 82.79%)
                                                  f 1.26(  2.18%)
                                            0.0000  0.0068  0.1293 -0.0063  0.0228
                                           -0.0058 -0.0091  0.1783 -0.0126 -0.0034
                                           -0.0697  0.1686 -0.1487  0.0001  0.1812
                                           -0.0720  0.0868  0.1878 -0.0252  0.1215
                                           -0.1077 -0.1995  0.0548 -0.4372 -0.0029
                                           -0.0551  0.3427 -0.0529  0.1849  0.5906
                                           -0.1595 -0.0026 -0.0173  0.0604 -0.0414
                                            0.0292 -0.0069  0.0966  0.0767
   162. (0.00018) RY*( 8) C   4           s(  3.95%)p 6.77( 26.74%)d16.70( 65.96%)
                                                  f 0.85(  3.35%)
                                            0.0000  0.0019  0.1778  0.0741 -0.0489
                                           -0.0192  0.1670  0.1053 -0.2827  0.0048
                                           -0.1566 -0.0830 -0.0944 -0.0065  0.0345
                                           -0.0374 -0.3242 -0.0719 -0.3517 -0.0158
                                            0.2159  0.4007 -0.0588 -0.3784 -0.0152
                                            0.0229  0.2495 -0.1064  0.0152 -0.3042
                                            0.0222 -0.0952 -0.0349  0.1146 -0.0853
                                            0.0700  0.0193 -0.0775 -0.0239
   163. (0.00012) RY*( 9) C   4           s(  1.20%)p24.85( 29.93%)d55.09( 66.34%)
                                                  f 2.10(  2.53%)
                                            0.0000 -0.0068  0.0481 -0.0263  0.0948
                                           -0.0053 -0.0692  0.2848 -0.1827 -0.0047
                                            0.0487  0.0046  0.1335 -0.0181 -0.0576
                                           -0.1336  0.3718 -0.4171 -0.0109  0.0660
                                           -0.1178  0.4673  0.0720  0.0624 -0.4067
                                           -0.0387 -0.1465  0.0551  0.0121  0.2099
                                           -0.0762 -0.0464 -0.0619 -0.0218 -0.0122
                                            0.0786 -0.0791  0.0843  0.0358
   164. (0.00007) RY*(10) C   4           s(  5.76%)p 5.61( 32.29%)d 9.77( 56.29%)
                                                  f 0.98(  5.67%)
   165. (0.00007) RY*(11) C   4           s(  6.89%)p 2.65( 18.25%)d 8.92( 61.44%)
                                                  f 1.95( 13.42%)
   166. (0.00004) RY*(12) C   4           s(  2.18%)p17.57( 38.21%)d25.63( 55.76%)
                                                  f 1.77(  3.85%)
   167. (0.00003) RY*(13) C   4           s(  5.67%)p10.02( 56.82%)d 5.28( 29.95%)
                                                  f 1.33(  7.56%)
   168. (0.00002) RY*(14) C   4           s(  5.66%)p 9.98( 56.47%)d 4.90( 27.73%)
                                                  f 1.79( 10.15%)
   169. (0.00000) RY*(15) C   4           s(  0.20%)p24.21(  4.80%)d99.99( 94.73%)
                                                  f 1.36(  0.27%)
   170. (0.00000) RY*(16) C   4           s(  0.45%)p99.99( 80.94%)d35.84( 16.05%)
                                                  f 5.70(  2.55%)
   171. (0.00001) RY*(17) C   4           s( 87.15%)p 0.09(  7.44%)d 0.05(  4.49%)
                                                  f 0.01(  0.91%)
   172. (0.00000) RY*(18) C   4           s(  0.05%)p40.78(  2.22%)d99.99( 96.66%)
                                                  f19.52(  1.06%)
   173. (0.00001) RY*(19) C   4           s(  2.79%)p24.85( 69.39%)d 9.88( 27.58%)
                                                  f 0.09(  0.25%)
   174. (0.00001) RY*(20) C   4           s(  0.04%)p99.99( 23.99%)d99.99( 74.24%)
                                                  f40.97(  1.73%)
   175. (0.00000) RY*(21) C   4           s(  0.19%)p12.89(  2.43%)d99.99( 97.30%)
                                                  f 0.46(  0.09%)
   176. (0.00000) RY*(22) C   4           s( 92.66%)p 0.05(  4.41%)d 0.03(  2.81%)
                                                  f 0.00(  0.11%)
   177. (0.00000) RY*(23) C   4           s(  0.64%)p47.64( 30.66%)d99.99( 66.72%)
                                                  f 3.07(  1.97%)
   178. (0.00000) RY*(24) C   4           s(  3.25%)p 5.34( 17.35%)d24.40( 79.31%)
                                                  f 0.03(  0.09%)
   179. (0.00001) RY*(25) C   4           s(  0.93%)p39.02( 36.22%)d66.59( 61.82%)
                                                  f 1.11(  1.03%)
   180. (0.00000) RY*(26) C   4           s(  1.69%)p 7.90( 13.36%)d50.05( 84.57%)
                                                  f 0.23(  0.38%)
   181. (0.00000) RY*(27) C   4           s(  0.07%)p16.53(  1.18%)d99.99( 98.57%)
                                                  f 2.61(  0.19%)
   182. (0.00000) RY*(28) C   4           s(  0.02%)p91.44(  1.48%)d99.99(  1.95%)
                                                  f99.99( 96.55%)
   183. (0.00000) RY*(29) C   4           s(  0.07%)p25.89(  1.94%)d62.18(  4.66%)
                                                  f99.99( 93.33%)
   184. (0.00000) RY*(30) C   4           s(  0.25%)p15.21(  3.81%)d17.80(  4.46%)
                                                  f99.99( 91.49%)
   185. (0.00000) RY*(31) C   4           s(  0.11%)p19.50(  2.11%)d23.96(  2.59%)
                                                  f99.99( 95.20%)
   186. (0.00000) RY*(32) C   4           s(  0.12%)p16.32(  1.94%)d28.95(  3.45%)
                                                  f99.99( 94.48%)
   187. (0.00000) RY*(33) C   4           s(  0.06%)p25.16(  1.48%)d54.15(  3.18%)
                                                  f99.99( 95.28%)
   188. (0.00000) RY*(34) C   4           s(  1.10%)p16.99( 18.70%)d 9.76( 10.74%)
                                                  f63.11( 69.46%)
   189. (0.01400) RY*( 1) C   5           s( 11.06%)p 7.68( 84.98%)d 0.35(  3.83%)
                                                  f 0.01(  0.13%)
                                            0.0000  0.0247  0.3307 -0.0252 -0.0013
                                            0.0235  0.2799  0.0063  0.0032  0.0010
                                            0.5541 -0.0369 -0.0292  0.0559  0.6768
                                            0.0012 -0.0232 -0.1002  0.0140  0.0046
                                           -0.1168 -0.0581  0.0006 -0.0673 -0.0428
                                           -0.0097 -0.0044 -0.0128  0.0076  0.0593
                                           -0.0277  0.0019 -0.0093 -0.0005 -0.0214
                                            0.0172 -0.0101  0.0174 -0.0078
   190. (0.00598) RY*( 2) C   5           s(  3.78%)p16.76( 63.26%)d 8.53( 32.19%)
                                                  f 0.20(  0.77%)
                                            0.0000  0.0286  0.1912  0.0135 -0.0143
                                           -0.0225 -0.7563 -0.0019 -0.0558  0.0043
                                            0.1666 -0.0198  0.0171 -0.0133  0.1607
                                           -0.0383  0.0327  0.1039 -0.0892 -0.0181
                                            0.2757  0.0673 -0.0017 -0.1858 -0.0291
                                            0.0100  0.3436  0.0929 -0.0063 -0.2396
                                           -0.0516  0.0081  0.0240 -0.0399  0.0371
                                           -0.0505 -0.0327  0.0099 -0.0205
   191. (0.00362) RY*( 3) C   5           s(  2.29%)p 7.55( 17.29%)d34.68( 79.44%)
                                                  f 0.43(  0.98%)
                                            0.0000  0.0021  0.1467  0.0031  0.0371
                                           -0.0154  0.3293 -0.0552  0.0011 -0.0042
                                           -0.1599 -0.0542 -0.0001  0.0308  0.0225
                                            0.1691 -0.0505  0.2245  0.2014 -0.0410
                                            0.7362 -0.0590  0.0057 -0.1856 -0.0356
                                           -0.0107  0.1846 -0.1784  0.0000  0.1987
                                           -0.1197  0.0261 -0.0337 -0.0335  0.0244
                                           -0.0252 -0.0760 -0.0136 -0.0197
   192. (0.00308) RY*( 4) C   5           s(  4.57%)p 4.29( 19.63%)d16.45( 75.18%)
                                                  f 0.14(  0.62%)
                                            0.0000 -0.0088  0.2049 -0.0007 -0.0605
                                           -0.0103  0.3856  0.0277 -0.0648  0.0336
                                           -0.0311  0.1533 -0.0790 -0.0085 -0.0540
                                           -0.0803 -0.0345  0.3589 -0.2811  0.0165
                                            0.0758  0.2248 -0.0201  0.1392  0.0811
                                           -0.0027  0.0895  0.3340 -0.0173 -0.5695
                                            0.1266 -0.0287  0.0635 -0.0024  0.0190
                                           -0.0207 -0.0036 -0.0057  0.0370
   193. (0.00106) RY*( 5) C   5           s( 37.48%)p 0.59( 22.03%)d 1.07( 40.17%)
                                                  f 0.01(  0.32%)
                                            0.0000  0.0064  0.6106 -0.0435 -0.0052
                                           -0.0058 -0.2017  0.0116  0.0907  0.0311
                                           -0.3706  0.0460 -0.1241  0.0178  0.0613
                                            0.0687 -0.0809  0.0336  0.0050 -0.0202
                                            0.0081 -0.1312 -0.0273  0.1125 -0.2589
                                           -0.0279 -0.5216  0.1498 -0.0128  0.0829
                                            0.0082 -0.0087 -0.0159 -0.0050  0.0240
                                            0.0262  0.0020  0.0118  0.0388
   194. (0.00086) RY*( 6) C   5           s(  3.17%)p 8.37( 26.54%)d21.95( 69.61%)
                                                  f 0.22(  0.68%)
                                            0.0000  0.0043  0.1764  0.0052  0.0237
                                           -0.0011 -0.1106 -0.0503  0.0146 -0.0114
                                            0.3779  0.0792 -0.1318  0.0287 -0.2851
                                            0.0169 -0.0375  0.4126 -0.2759  0.0428
                                           -0.0292  0.2432 -0.0560  0.2545  0.2329
                                           -0.0211 -0.0843 -0.1855  0.0004  0.4539
                                           -0.1289  0.0337 -0.0379 -0.0157 -0.0226
                                            0.0303 -0.0513  0.0264 -0.0201
   195. (0.00072) RY*( 7) C   5           s( 17.36%)p 0.63( 10.91%)d 3.98( 69.06%)
                                                  f 0.15(  2.67%)
                                            0.0000 -0.0116  0.4036  0.0410 -0.0945
                                           -0.0174  0.0553 -0.2179  0.0110  0.0011
                                           -0.1829 -0.0564  0.0263  0.0049 -0.0844
                                           -0.0758  0.0888 -0.5475 -0.0692  0.0062
                                            0.0514  0.1855  0.0534  0.1862  0.3710
                                           -0.0064  0.3476  0.0654 -0.0385  0.1730
                                            0.1236  0.0441  0.0555  0.0488 -0.0669
                                            0.0316  0.1245 -0.0166  0.0017
   196. (0.00034) RY*( 8) C   5           s(  1.28%)p24.45( 31.38%)d51.92( 66.62%)
                                                  f 0.56(  0.72%)
                                            0.0000  0.0014  0.0818 -0.0673 -0.0401
                                           -0.0001  0.0238 -0.1194 -0.0755 -0.0101
                                            0.3471 -0.0036  0.1813  0.0122 -0.3333
                                           -0.1384  0.0967  0.0730  0.4582 -0.0027
                                            0.0368 -0.2031  0.0138  0.1254 -0.1906
                                           -0.0407  0.0868  0.5532  0.0403  0.1618
                                            0.1119 -0.0232 -0.0109  0.0137  0.0557
                                           -0.0022  0.0289  0.0526 -0.0133
   197. (0.00022) RY*( 9) C   5           s( 13.64%)p 0.52(  7.14%)d 5.78( 78.83%)
                                                  f 0.03(  0.40%)
                                            0.0000 -0.0062  0.3443 -0.1330 -0.0098
                                           -0.0191  0.0232 -0.0490 -0.0655 -0.0074
                                           -0.1410  0.0886  0.0641  0.0022 -0.1120
                                           -0.0308  0.1356  0.2850  0.4421  0.0472
                                           -0.4523 -0.0424 -0.0150 -0.2487  0.1920
                                            0.0528  0.1941 -0.3303 -0.0183 -0.1731
                                           -0.1550  0.0108 -0.0010  0.0485 -0.0140
                                            0.0170 -0.0006  0.0169 -0.0289
   198. (0.00015) RY*(10) C   5           s(  3.81%)p12.77( 48.64%)d12.19( 46.41%)
                                                  f 0.30(  1.14%)
                                            0.0000 -0.0036  0.1505 -0.0908 -0.0847
                                           -0.0042 -0.0319  0.2844 -0.2037 -0.0012
                                            0.2389 -0.2555  0.0884 -0.0011 -0.2659
                                            0.2874 -0.2820 -0.1173  0.0421 -0.0450
                                            0.0774 -0.0848  0.0116 -0.1536  0.2157
                                            0.0211 -0.1910 -0.1818 -0.0367 -0.1627
                                            0.5150 -0.0058 -0.0145  0.0027 -0.0564
                                            0.0001 -0.0864 -0.0184  0.0125
   199. (0.00008) RY*(11) C   5           s(  3.22%)p 7.93( 25.55%)d21.55( 69.39%)
                                                  f 0.57(  1.84%)
   200. (0.00007) RY*(12) C   5           s(  4.03%)p 4.83( 19.44%)d18.37( 73.97%)
                                                  f 0.64(  2.56%)
   201. (0.00004) RY*(13) C   5           s( 29.64%)p 1.45( 42.92%)d 0.87( 25.72%)
                                                  f 0.06(  1.72%)
   202. (0.00002) RY*(14) C   5           s( 17.02%)p 1.75( 29.84%)d 2.81( 47.78%)
                                                  f 0.32(  5.37%)
   203. (0.00002) RY*(15) C   5           s(  2.80%)p25.66( 71.90%)d 7.76( 21.73%)
                                                  f 1.27(  3.56%)
   204. (0.00003) RY*(16) C   5           s(  9.57%)p 1.10( 10.56%)d 7.43( 71.09%)
                                                  f 0.92(  8.79%)
   205. (0.00001) RY*(17) C   5           s(  0.51%)p99.99( 71.13%)d55.08( 28.13%)
                                                  f 0.45(  0.23%)
   206. (0.00000) RY*(18) C   5           s(  1.10%)p 0.78(  0.86%)d88.79( 97.97%)
                                                  f 0.07(  0.07%)
   207. (0.00000) RY*(19) C   5           s(  0.25%)p99.99( 93.65%)d24.48(  6.09%)
                                                  f 0.05(  0.01%)
   208. (0.00000) RY*(20) C   5           s(  6.17%)p13.30( 82.10%)d 1.89( 11.67%)
                                                  f 0.01(  0.05%)
   209. (0.00000) RY*(21) C   5           s(  0.11%)p 1.05(  0.12%)d99.99( 99.75%)
                                                  f 0.12(  0.01%)
   210. (0.00000) RY*(22) C   5           s( 82.06%)p 0.10(  8.18%)d 0.11(  9.17%)
                                                  f 0.01(  0.60%)
   211. (0.00000) RY*(23) C   5           s( 40.48%)p 0.24(  9.82%)d 1.23( 49.62%)
                                                  f 0.00(  0.08%)
   212. (0.00000) RY*(24) C   5           s(  0.92%)p 0.76(  0.70%)d99.99( 98.37%)
                                                  f 0.01(  0.01%)
   213. (0.00000) RY*(25) C   5           s(  0.49%)p 0.91(  0.44%)d99.99( 99.06%)
                                                  f 0.01(  0.01%)
   214. (0.00000) RY*(26) C   5           s(  0.71%)p99.99( 92.32%)d 9.61(  6.87%)
                                                  f 0.14(  0.10%)
   215. (0.00000) RY*(27) C   5           s(  0.29%)p 4.17(  1.22%)d99.99( 98.47%)
                                                  f 0.04(  0.01%)
   216. (0.00000) RY*(28) C   5           s(  0.12%)p 6.35(  0.75%)d15.04(  1.78%)
                                                  f99.99( 97.35%)
   217. (0.00000) RY*(29) C   5           s(  0.09%)p 9.73(  0.88%)d29.14(  2.65%)
                                                  f99.99( 96.38%)
   218. (0.00000) RY*(30) C   5           s(  0.04%)p 9.66(  0.38%)d63.43(  2.50%)
                                                  f99.99( 97.08%)
   219. (0.00000) RY*(31) C   5           s(  0.42%)p 3.07(  1.27%)d 5.04(  2.09%)
                                                  f99.99( 96.22%)
   220. (0.00000) RY*(32) C   5           s(  1.02%)p 1.83(  1.87%)d 9.30(  9.49%)
                                                  f85.94( 87.63%)
   221. (0.00000) RY*(33) C   5           s(  0.41%)p 4.24(  1.74%)d 5.33(  2.19%)
                                                  f99.99( 95.66%)
   222. (0.00000) RY*(34) C   5           s(  0.03%)p44.73(  1.22%)d93.41(  2.55%)
                                                  f99.99( 96.20%)
   223. (0.00296) RY*( 1) O   6           s(  0.25%)p99.99( 95.04%)d18.33(  4.67%)
                                                  f 0.16(  0.04%)
                                            0.0000  0.0043  0.0209  0.0456 -0.0035
                                            0.0221 -0.8898 -0.0556  0.0149  0.0097
                                            0.2650 -0.0136 -0.0011 -0.0001  0.2860
                                            0.0483 -0.0116  0.0802 -0.1067 -0.0115
                                            0.0810 -0.1151 -0.0162  0.0566  0.0259
                                            0.0076  0.0110 -0.0608 -0.0113  0.0003
                                            0.0274  0.0049 -0.0040  0.0056 -0.0113
                                           -0.0057  0.0084 -0.0048 -0.0096
   224. (0.00127) RY*( 2) O   6           s(  0.35%)p99.99( 90.72%)d25.28(  8.75%)
                                                  f 0.53(  0.18%)
                                            0.0000 -0.0056  0.0476 -0.0338 -0.0042
                                           -0.0094 -0.1936 -0.0739  0.0056 -0.0033
                                            0.2710 -0.0786 -0.0024 -0.0096 -0.8852
                                           -0.0264  0.0112  0.1945  0.0282  0.0066
                                           -0.0964 -0.0084 -0.0052 -0.0244  0.0484
                                           -0.0012 -0.0197 -0.0757 -0.0151  0.0700
                                           -0.1569 -0.0244 -0.0287 -0.0068 -0.0244
                                           -0.0002 -0.0116  0.0151 -0.0030
   225. (0.00044) RY*( 3) O   6           s(  6.90%)p12.79( 88.29%)d 0.56(  3.86%)
                                                  f 0.14(  0.95%)
                                            0.0000  0.0092  0.2612 -0.0266 -0.0043
                                            0.0044 -0.3089 -0.0498  0.0192 -0.0063
                                           -0.8139 -0.1002 -0.0053 -0.0072 -0.1702
                                           -0.2868  0.0270 -0.0552 -0.0046 -0.0156
                                           -0.0766  0.0143 -0.0004  0.0603  0.0284
                                           -0.0151  0.1186  0.0077  0.0109 -0.0066
                                            0.0964  0.0304  0.0086  0.0059 -0.0112
                                            0.0582 -0.0034  0.0380  0.0664
   226. (0.00021) RY*( 4) O   6           s( 57.69%)p 0.27( 15.62%)d 0.46( 26.47%)
                                                  f 0.00(  0.22%)
                                            0.0000 -0.0065  0.7388 -0.1760 -0.0033
                                            0.0024  0.1162 -0.2345  0.0509  0.0345
                                            0.1498  0.2187 -0.0055  0.0068  0.0674
                                            0.0819  0.0477  0.1330  0.0208  0.0116
                                            0.0475  0.0731  0.0141  0.4437 -0.1615
                                           -0.0105 -0.1196  0.0080  0.0292  0.0102
                                            0.0155  0.0067  0.0274 -0.0086 -0.0148
                                            0.0292  0.0007  0.0110  0.0143
   227. (0.00019) RY*( 5) O   6           s( 11.92%)p 1.91( 22.73%)d 5.31( 63.28%)
                                                  f 0.17(  2.07%)
                                            0.0000  0.0018  0.2363  0.2517  0.0006
                                           -0.0232  0.0627  0.1811 -0.0446 -0.0180
                                            0.1658 -0.0933 -0.1052 -0.0141  0.1658
                                           -0.3013 -0.1484  0.3396 -0.0693  0.0208
                                           -0.5863  0.1508  0.0106 -0.1781 -0.0765
                                            0.0342  0.2804 -0.1380  0.0273 -0.0871
                                            0.0250  0.0127  0.0284  0.0694  0.0320
                                           -0.0594  0.0952 -0.0358 -0.0138
   228. (0.00012) RY*( 6) O   6           s(  6.50%)p 0.70(  4.58%)d12.92( 83.97%)
                                                  f 0.76(  4.95%)
                                            0.0000 -0.0049  0.2548  0.0004  0.0066
                                            0.0421  0.1153  0.0844 -0.0239 -0.0202
                                           -0.0377 -0.0585  0.0810 -0.0152  0.0110
                                            0.0403  0.0963  0.4642 -0.1385 -0.0211
                                            0.5035 -0.2004 -0.0040 -0.4182  0.2233
                                           -0.0254  0.1484 -0.1006  0.0056 -0.1861
                                            0.1367 -0.0028  0.0569 -0.0671  0.0137
                                           -0.0054 -0.1964  0.0532 -0.0122
   229. (0.00010) RY*( 7) O   6           s(  8.61%)p 5.55( 47.80%)d 4.97( 42.79%)
                                                  f 0.09(  0.80%)
   230. (0.00007) RY*( 8) O   6           s( 15.21%)p 3.45( 52.52%)d 1.90( 28.98%)
                                                  f 0.22(  3.29%)
   231. (0.00006) RY*( 9) O   6           s(  8.83%)p 4.53( 40.04%)d 4.73( 41.79%)
                                                  f 1.06(  9.34%)
   232. (0.00005) RY*(10) O   6           s(  0.78%)p31.32( 24.38%)d92.71( 72.16%)
                                                  f 3.45(  2.68%)
   233. (0.00003) RY*(11) O   6           s( 14.34%)p 2.37( 34.02%)d 3.15( 45.15%)
                                                  f 0.45(  6.49%)
   234. (0.00000) RY*(12) O   6           s(  9.96%)p 8.20( 81.67%)d 0.77(  7.66%)
                                                  f 0.07(  0.71%)
   235. (0.00001) RY*(13) O   6           s( 31.04%)p 1.70( 52.63%)d 0.38( 11.91%)
                                                  f 0.14(  4.42%)
   236. (0.00000) RY*(14) O   6           s(  0.28%)p 7.18(  2.02%)d99.99( 97.67%)
                                                  f 0.08(  0.02%)
   237. (0.00000) RY*(15) O   6           s(  0.02%)p13.93(  0.24%)d99.99( 99.71%)
                                                  f 2.24(  0.04%)
   238. (0.00000) RY*(16) O   6           s(  3.85%)p23.03( 88.77%)d 1.60(  6.17%)
                                                  f 0.31(  1.21%)
   239. (0.00000) RY*(17) O   6           s(  0.40%)p12.83(  5.14%)d99.99( 93.92%)
                                                  f 1.37(  0.55%)
   240. (0.00000) RY*(18) O   6           s(  0.08%)p 5.50(  0.46%)d99.99( 99.41%)
                                                  f 0.63(  0.05%)
   241. (0.00000) RY*(19) O   6           s(  0.12%)p99.99( 99.24%)d 5.22(  0.60%)
                                                  f 0.34(  0.04%)
   242. (0.00000) RY*(20) O   6           s( 13.77%)p 1.80( 24.78%)d 4.46( 61.38%)
                                                  f 0.01(  0.07%)
   243. (0.00000) RY*(21) O   6           s(  0.06%)p16.28(  0.98%)d99.99( 98.85%)
                                                  f 1.77(  0.11%)
   244. (0.00000) RY*(22) O   6           s( 99.74%)p 0.00(  0.21%)d 0.00(  0.05%)
                                                  f 0.00(  0.00%)
   245. (0.00000) RY*(23) O   6           s(  0.08%)p20.11(  1.70%)d99.99( 98.07%)
                                                  f 1.71(  0.14%)
   246. (0.00000) RY*(24) O   6           s(  0.55%)p 1.42(  0.77%)d99.99( 98.61%)
                                                  f 0.13(  0.07%)
   247. (0.00001) RY*(25) O   6           s(  2.02%)p 2.35(  4.75%)d46.10( 93.18%)
                                                  f 0.02(  0.04%)
   248. (0.00000) RY*(26) O   6           s(  0.02%)p99.99( 11.34%)d99.99( 88.63%)
                                                  f 0.51(  0.01%)
   249. (0.00000) RY*(27) O   6           s(  0.20%)p 3.28(  0.65%)d99.99( 99.13%)
                                                  f 0.14(  0.03%)
   250. (0.00000) RY*(28) O   6           s(  1.01%)p 0.41(  0.41%)d 0.85(  0.85%)
                                                  f96.91( 97.72%)
   251. (0.00000) RY*(29) O   6           s(  0.31%)p 2.80(  0.88%)d12.05(  3.78%)
                                                  f99.99( 95.03%)
   252. (0.00000) RY*(30) O   6           s(  0.13%)p 8.53(  1.11%)d14.16(  1.84%)
                                                  f99.99( 96.93%)
   253. (0.00000) RY*(31) O   6           s(  1.90%)p 1.36(  2.59%)d 1.93(  3.67%)
                                                  f48.22( 91.84%)
   254. (0.00000) RY*(32) O   6           s(  1.39%)p 0.47(  0.65%)d 6.45(  8.94%)
                                                  f64.26( 89.03%)
   255. (0.00000) RY*(33) O   6           s(  1.30%)p 2.09(  2.71%)d 0.99(  1.28%)
                                                  f73.10( 94.71%)
   256. (0.00000) RY*(34) O   6           s(  0.41%)p 4.80(  1.98%)d 3.45(  1.42%)
                                                  f99.99( 96.19%)
   257. (0.00271) RY*( 1) N   7           s(  1.41%)p60.12( 84.72%)d 9.75( 13.74%)
                                                  f 0.09(  0.13%)
                                            0.0000 -0.0031  0.1186 -0.0042  0.0002
                                           -0.0044  0.0015 -0.0153  0.0163 -0.0036
                                            0.6207  0.0211  0.0001  0.0113 -0.6762
                                           -0.0597  0.0033  0.0770 -0.0156  0.0089
                                           -0.0898  0.0619 -0.0267  0.0649 -0.0018
                                            0.0033  0.1990 -0.0236  0.0110  0.2688
                                           -0.0348  0.0231  0.0106 -0.0133  0.0072
                                           -0.0072 -0.0054 -0.0050  0.0298
   258. (0.00266) RY*( 2) N   7           s( 16.74%)p 4.23( 70.86%)d 0.73( 12.24%)
                                                  f 0.01(  0.17%)
                                            0.0000 -0.0157  0.4073  0.0342 -0.0023
                                            0.0004 -0.1742  0.0003  0.0647 -0.0098
                                            0.5458 -0.0736  0.0184 -0.0142  0.6058
                                           -0.0489  0.0255  0.0973 -0.1112 -0.0161
                                            0.1287 -0.0996 -0.0116  0.1538 -0.1075
                                           -0.0159  0.1574  0.0514  0.0451 -0.0520
                                           -0.0758 -0.0177  0.0026  0.0223  0.0094
                                           -0.0004  0.0310 -0.0071  0.0082
   259. (0.00083) RY*( 3) N   7           s( 50.35%)p 0.56( 28.31%)d 0.39( 19.72%)
                                                  f 0.03(  1.62%)
                                            0.0000  0.0001  0.7070 -0.0589 -0.0113
                                            0.0055 -0.2598 -0.0407  0.2143  0.0022
                                           -0.3405 -0.0243 -0.0242 -0.0047 -0.2198
                                           -0.0468  0.0157 -0.2267  0.2151 -0.0023
                                           -0.0589  0.1062  0.0583  0.2534 -0.0342
                                            0.0292 -0.0526 -0.0522  0.0360 -0.0812
                                            0.0416 -0.0075  0.0319  0.0748  0.0063
                                           -0.0321 -0.0441 -0.0669 -0.0456
   260. (0.00057) RY*( 4) N   7           s(  0.97%)p32.44( 31.38%)d69.21( 66.95%)
                                                  f 0.72(  0.69%)
                                            0.0000 -0.0204  0.0952 -0.0003 -0.0138
                                           -0.0026  0.5430 -0.1090 -0.0612 -0.0136
                                           -0.0131 -0.0112 -0.0150 -0.0124 -0.0026
                                            0.0328 -0.0375 -0.1312  0.0311  0.0103
                                           -0.2830  0.0457 -0.0252  0.0440 -0.1262
                                           -0.0314  0.5480  0.0377  0.0201 -0.4897
                                            0.0824 -0.0286  0.0136 -0.0663 -0.0132
                                            0.0037 -0.0350  0.0277  0.0131
   261. (0.00040) RY*( 5) N   7           s(  0.29%)p64.28( 18.50%)d99.99( 80.17%)
                                                  f 3.62(  1.04%)
                                            0.0000 -0.0001  0.0501  0.0136  0.0134
                                           -0.0410 -0.2928 -0.0106 -0.0988 -0.0061
                                           -0.1918  0.0053  0.0370 -0.0109 -0.2022
                                           -0.0879  0.0273  0.5292  0.0123  0.0322
                                            0.4826 -0.0098  0.0260 -0.2167 -0.0111
                                           -0.0321  0.3755  0.0254  0.0286 -0.3054
                                            0.0495 -0.0216 -0.0247 -0.0211 -0.0077
                                            0.0699  0.0488  0.0029  0.0450
   262. (0.00020) RY*( 6) N   7           s(  1.17%)p17.79( 20.73%)d64.94( 75.69%)
                                                  f 2.07(  2.41%)
                                            0.0000  0.0138  0.0107  0.1045 -0.0205
                                           -0.0053 -0.3824  0.0674 -0.1584 -0.0049
                                            0.0697  0.0674 -0.1030 -0.0151  0.0186
                                            0.0646 -0.0815 -0.5498 -0.2064 -0.1050
                                           -0.0098  0.2429  0.0088 -0.4814  0.1145
                                           -0.0327  0.2291 -0.1339 -0.0466 -0.0829
                                           -0.1269  0.0200  0.0258  0.0039 -0.0395
                                           -0.0088 -0.0380  0.1370  0.0397
   263. (0.00012) RY*( 7) N   7           s(  6.08%)p 5.20( 31.62%)d 9.76( 59.40%)
                                                  f 0.48(  2.90%)
                                            0.0000  0.0018  0.2415 -0.0449  0.0223
                                            0.0074  0.4968 -0.1294  0.0834  0.0043
                                            0.0561  0.0403  0.0259 -0.0049 -0.0618
                                           -0.1650  0.0956 -0.0739 -0.2310 -0.0675
                                            0.4440  0.2956  0.1338 -0.2630 -0.0521
                                           -0.0530 -0.3373  0.0484  0.0503 -0.0579
                                           -0.1774 -0.0044 -0.0093  0.1043 -0.0422
                                            0.0236  0.0079 -0.0266  0.1222
   264. (0.00009) RY*( 8) N   7           s(  3.91%)p 2.58( 10.07%)d20.85( 81.44%)
                                                  f 1.17(  4.58%)
   265. (0.00005) RY*( 9) N   7           s(  7.35%)p 4.18( 30.76%)d 5.57( 40.94%)
                                                  f 2.85( 20.94%)
   266. (0.00005) RY*(10) N   7           s( 18.04%)p 0.50(  8.95%)d 3.62( 65.33%)
                                                  f 0.43(  7.69%)
   267. (0.00003) RY*(11) N   7           s( 10.02%)p 2.51( 25.11%)d 5.55( 55.56%)
                                                  f 0.93(  9.31%)
   268. (0.00000) RY*(12) N   7           s( 11.26%)p 7.39( 83.21%)d 0.42(  4.74%)
                                                  f 0.07(  0.79%)
   269. (0.00000) RY*(13) N   7           s( 99.03%)p 0.00(  0.13%)d 0.01(  0.69%)
                                                  f 0.00(  0.14%)
   270. (0.00001) RY*(14) N   7           s(  5.86%)p 1.51(  8.86%)d13.97( 81.85%)
                                                  f 0.59(  3.43%)
   271. (0.00000) RY*(15) N   7           s(  0.04%)p 4.49(  0.20%)d99.99( 99.68%)
                                                  f 1.68(  0.07%)
   272. (0.00000) RY*(16) N   7           s(  4.74%)p16.08( 76.27%)d 2.73( 12.95%)
                                                  f 1.27(  6.03%)
   273. (0.00000) RY*(17) N   7           s(  0.61%)p99.99( 95.98%)d 3.76(  2.29%)
                                                  f 1.85(  1.13%)
   274. (0.00000) RY*(18) N   7           s(  6.98%)p 0.33(  2.28%)d12.97( 90.49%)
                                                  f 0.04(  0.25%)
   275. (0.00000) RY*(19) N   7           s(  1.69%)p55.28( 93.54%)d 2.14(  3.62%)
                                                  f 0.68(  1.14%)
   276. (0.00000) RY*(20) N   7           s( 29.39%)p 0.19(  5.53%)d 2.20( 64.79%)
                                                  f 0.01(  0.29%)
   277. (0.00000) RY*(21) N   7           s(  0.14%)p 2.08(  0.30%)d99.99( 99.42%)
                                                  f 0.92(  0.13%)
   278. (0.00000) RY*(22) N   7           s(  2.92%)p21.58( 63.08%)d11.10( 32.46%)
                                                  f 0.53(  1.54%)
   279. (0.00000) RY*(23) N   7           s(  6.71%)p 1.81( 12.13%)d12.02( 80.58%)
                                                  f 0.09(  0.58%)
   280. (0.00000) RY*(24) N   7           s(  3.29%)p 0.38(  1.23%)d28.99( 95.31%)
                                                  f 0.05(  0.17%)
   281. (0.00001) RY*(25) N   7           s(  0.70%)p99.99( 85.75%)d18.95( 13.27%)
                                                  f 0.41(  0.29%)
   282. (0.00000) RY*(26) N   7           s(  1.60%)p 1.38(  2.22%)d59.77( 95.91%)
                                                  f 0.17(  0.27%)
   283. (0.00000) RY*(27) N   7           s(  0.52%)p 0.26(  0.13%)d99.99( 99.34%)
                                                  f 0.00(  0.00%)
   284. (0.00000) RY*(28) N   7           s(  1.55%)p 0.88(  1.36%)d 4.32(  6.69%)
                                                  f58.43( 90.40%)
   285. (0.00000) RY*(29) N   7           s(  1.39%)p 0.46(  0.64%)d 3.51(  4.88%)
                                                  f66.94( 93.09%)
   286. (0.00000) RY*(30) N   7           s(  0.01%)p 1.00(  0.14%)d 7.66(  1.09%)
                                                  f99.99( 98.75%)
   287. (0.00000) RY*(31) N   7           s(  0.90%)p 3.19(  2.88%)d13.44( 12.14%)
                                                  f93.08( 84.08%)
   288. (0.00000) RY*(32) N   7           s(  0.67%)p 1.69(  1.13%)d 6.34(  4.24%)
                                                  f99.99( 93.97%)
   289. (0.00000) RY*(33) N   7           s(  1.91%)p 0.61(  1.17%)d 8.97( 17.08%)
                                                  f41.91( 79.84%)
   290. (0.00000) RY*(34) N   7           s(  1.93%)p 0.61(  1.18%)d 2.50(  4.81%)
                                                  f47.76( 92.08%)
   291. (0.00088) RY*( 1) H   8           s( 63.34%)p 0.56( 35.52%)d 0.02(  1.14%)
                                            0.0109  0.7942 -0.0348 -0.0373  0.0127
                                           -0.2286  0.0250 -0.4899 -0.0892 -0.0515
                                           -0.2238 -0.0346  0.0165 -0.0938  0.0331
                                            0.0078 -0.0377  0.0038
   292. (0.00045) RY*( 2) H   8           s( 16.13%)p 5.09( 82.18%)d 0.10(  1.69%)
                                           -0.0022  0.3139  0.2505  0.0023 -0.3317
                                           -0.1047  0.0197  0.1311  0.0725  0.0300
                                            0.8176  0.0880  0.0286 -0.0186 -0.0813
                                           -0.0135  0.0582  0.0799
   293. (0.00032) RY*( 3) H   8           s(  5.23%)p17.87( 93.54%)d 0.23(  1.22%)
                                           -0.0006  0.0314  0.2247  0.0297 -0.7983
                                           -0.0199 -0.0371  0.2376 -0.0932 -0.0289
                                           -0.4226 -0.2260 -0.0257  0.0014 -0.0231
                                           -0.0275  0.1011  0.0267
   294. (0.00022) RY*( 4) H   8           s( 26.17%)p 2.60( 67.95%)d 0.22(  5.88%)
                                           -0.0189  0.3636 -0.2102  0.2914  0.0446
                                            0.0283 -0.0288  0.5512  0.3126  0.0647
                                           -0.1967  0.4801 -0.0319  0.0681  0.0126
                                            0.1367 -0.0431 -0.1828
   295. (0.00016) RY*( 5) H   8           s(  5.79%)p14.56( 84.32%)d 1.71(  9.89%)
                                            0.0107  0.0088  0.1345  0.1991 -0.2032
                                            0.7094 -0.1180 -0.4575  0.1990  0.0007
                                            0.0296  0.1867  0.0020  0.2433  0.0741
                                            0.1129  0.0147 -0.1459
   296. (0.00008) RY*( 6) H   8           s( 11.83%)p 6.88( 81.40%)d 0.57(  6.77%)
   297. (0.00004) RY*( 7) H   8           s( 35.47%)p 1.43( 50.87%)d 0.39( 13.66%)
   298. (0.00001) RY*( 8) H   8           s( 81.59%)p 0.21( 17.45%)d 0.01(  0.97%)
   299. (0.00001) RY*( 9) H   8           s( 48.96%)p 1.04( 50.94%)d 0.00(  0.09%)
   300. (0.00000) RY*(10) H   8           s(  0.19%)p99.99( 99.60%)d 1.12(  0.21%)
   301. (0.00000) RY*(11) H   8           s(  0.30%)p99.99( 99.68%)d 0.07(  0.02%)
   302. (0.00000) RY*(12) H   8           s(  0.53%)p99.99( 99.44%)d 0.07(  0.04%)
   303. (0.00001) RY*(13) H   8           s(  2.04%)p 5.32( 10.84%)d42.75( 87.12%)
   304. (0.00001) RY*(14) H   8           s(  0.06%)p24.77(  1.44%)d99.99( 98.50%)
   305. (0.00001) RY*(15) H   8           s(  1.10%)p 2.85(  3.12%)d87.30( 95.78%)
   306. (0.00001) RY*(16) H   8           s(  0.43%)p34.67( 14.92%)d99.99( 84.65%)
   307. (0.00000) RY*(17) H   8           s(  0.93%)p 7.20(  6.71%)d99.12( 92.36%)
   308. (0.00062) RY*( 1) H   9           s( 50.66%)p 0.96( 48.52%)d 0.02(  0.82%)
                                            0.0035  0.7105  0.0348 -0.0225  0.5737
                                            0.1133  0.0130  0.0187  0.0978  0.0190
                                           -0.3623  0.0365 -0.0156  0.0344 -0.0171
                                           -0.0505  0.0615 -0.0200
   309. (0.00033) RY*( 2) H   9           s( 18.38%)p 4.31( 79.22%)d 0.13(  2.40%)
                                            0.0034  0.3643 -0.2253 -0.0181 -0.1330
                                           -0.0094  0.0301  0.5027  0.3928 -0.0048
                                            0.5984  0.0887 -0.0235 -0.0445  0.0031
                                            0.1309  0.0103  0.0692
   310. (0.00020) RY*( 3) H   9           s( 10.81%)p 7.87( 85.03%)d 0.39(  4.16%)
                                           -0.0046  0.2911  0.1493  0.0321 -0.6826
                                            0.1391 -0.0887  0.3529 -0.1121  0.0147
                                           -0.4635  0.0690 -0.0149 -0.0462 -0.0408
                                           -0.1281 -0.1284 -0.0703
   311. (0.00016) RY*( 4) H   9           s( 21.01%)p 3.63( 76.28%)d 0.13(  2.70%)
                                           -0.0104  0.4447  0.0814  0.0751 -0.2497
                                           -0.1049 -0.0834 -0.5657 -0.3139 -0.0178
                                            0.3882  0.3179  0.1095  0.0563 -0.0217
                                           -0.1159  0.0232 -0.0972
   312. (0.00011) RY*( 5) H   9           s(  8.29%)p 9.84( 81.52%)d 1.23( 10.20%)
                                            0.0073  0.0941 -0.1670  0.2146  0.0508
                                            0.5854 -0.0029  0.0435 -0.4767  0.1715
                                            0.1984 -0.4139  0.0255 -0.1951  0.1565
                                            0.0736 -0.0891  0.1616
   313. (0.00006) RY*( 6) H   9           s( 22.17%)p 2.94( 65.24%)d 0.57( 12.59%)
   314. (0.00002) RY*( 7) H   9           s(  3.84%)p24.70( 94.72%)d 0.38(  1.44%)
   315. (0.00001) RY*( 8) H   9           s( 82.21%)p 0.21( 17.67%)d 0.00(  0.12%)
   316. (0.00002) RY*( 9) H   9           s( 70.57%)p 0.29( 20.15%)d 0.13(  9.28%)
   317. (0.00000) RY*(10) H   9           s(  0.49%)p99.99( 99.33%)d 0.35(  0.17%)
   318. (0.00000) RY*(11) H   9           s(  3.32%)p29.04( 96.28%)d 0.12(  0.40%)
   319. (0.00000) RY*(12) H   9           s(  0.19%)p99.99( 99.73%)d 0.40(  0.08%)
   320. (0.00000) RY*(13) H   9           s(  1.02%)p 5.53(  5.64%)d91.63( 93.34%)
   321. (0.00000) RY*(14) H   9           s(  1.77%)p 4.64(  8.23%)d50.72( 89.99%)
   322. (0.00000) RY*(15) H   9           s(  3.88%)p 1.97(  7.63%)d22.81( 88.49%)
   323. (0.00001) RY*(16) H   9           s(  0.39%)p12.66(  4.92%)d99.99( 94.70%)
   324. (0.00000) RY*(17) H   9           s(  1.05%)p 9.34(  9.84%)d84.66( 89.11%)
   325. (0.00074) RY*( 1) H  10           s(  4.80%)p19.55( 93.80%)d 0.29(  1.41%)
                                           -0.0077  0.2164  0.0264  0.0205 -0.9143
                                            0.0974 -0.0854 -0.1906  0.0215 -0.0137
                                           -0.1969  0.0969 -0.0104 -0.1004  0.0334
                                           -0.0245  0.0401  0.0254
   326. (0.00063) RY*( 2) H  10           s(  2.34%)p41.22( 96.56%)d 0.47(  1.09%)
                                           -0.0012  0.1476  0.0379 -0.0144  0.1325
                                            0.3160 -0.0084 -0.2124 -0.3201  0.0145
                                           -0.4550 -0.7022 -0.0155  0.0144  0.0776
                                           -0.0074 -0.0259  0.0632
   327. (0.00039) RY*( 3) H  10           s( 89.19%)p 0.12( 10.64%)d 0.00(  0.18%)
                                            0.0022  0.9440 -0.0245 -0.0100  0.1715
                                           -0.2178  0.0093  0.1245 -0.0271  0.0616
                                            0.0232  0.0894 -0.0297  0.0240 -0.0330
                                            0.0088  0.0001 -0.0050
   328. (0.00026) RY*( 4) H  10           s( 10.80%)p 8.04( 86.81%)d 0.22(  2.39%)
                                           -0.0303  0.0271  0.3203  0.0615  0.0463
                                           -0.1966  0.0756 -0.7208 -0.3514 -0.0400
                                            0.4114  0.0491  0.0724 -0.0286 -0.0990
                                            0.0294 -0.0615  0.0926
   329. (0.00011) RY*( 5) H  10           s(  1.42%)p68.26( 96.64%)d 1.38(  1.95%)
                                            0.0055  0.0294  0.0873 -0.0751 -0.2697
                                            0.0438 -0.1040  0.4137 -0.1596  0.0973
                                            0.6300 -0.4949  0.1816  0.0118 -0.0714
                                            0.0573 -0.0501 -0.0919
   330. (0.00006) RY*( 6) H  10           s( 30.27%)p 2.02( 61.16%)d 0.28(  8.56%)
   331. (0.00003) RY*( 7) H  10           s(  5.08%)p18.01( 91.46%)d 0.68(  3.46%)
   332. (0.00003) RY*( 8) H  10           s( 52.72%)p 0.87( 45.81%)d 0.03(  1.47%)
   333. (0.00000) RY*( 9) H  10           s(  0.25%)p99.99( 99.65%)d 0.41(  0.10%)
   334. (0.00000) RY*(10) H  10           s( 95.43%)p 0.05(  4.42%)d 0.00(  0.16%)
   335. (0.00000) RY*(11) H  10           s(  0.19%)p99.99( 99.74%)d 0.36(  0.07%)
   336. (0.00000) RY*(12) H  10           s(  0.44%)p99.99( 99.49%)d 0.14(  0.06%)
   337. (0.00001) RY*(13) H  10           s(  0.04%)p99.99(  4.10%)d99.99( 95.87%)
   338. (0.00000) RY*(14) H  10           s(  3.29%)p 0.92(  3.01%)d28.51( 93.70%)
   339. (0.00000) RY*(15) H  10           s(  0.24%)p 9.14(  2.16%)d99.99( 97.61%)
   340. (0.00001) RY*(16) H  10           s(  2.12%)p 0.27(  0.57%)d45.92( 97.31%)
   341. (0.00000) RY*(17) H  10           s(  1.57%)p 2.43(  3.82%)d60.23( 94.61%)
   342. (0.00074) RY*( 1) H  11           s(  4.32%)p22.00( 94.93%)d 0.17(  0.75%)
                                           -0.0014  0.2028 -0.0020  0.0449 -0.9441
                                            0.1097 -0.0775  0.1730 -0.0820  0.0402
                                            0.0043 -0.0371  0.0149 -0.0568 -0.0621
                                            0.0077 -0.0179  0.0078
   343. (0.00054) RY*( 2) H  11           s(  1.74%)p55.78( 96.82%)d 0.83(  1.44%)
                                           -0.0049  0.1296  0.0069 -0.0220  0.0679
                                            0.0170  0.0475  0.4075  0.5970  0.0155
                                           -0.4335 -0.5003 -0.0094 -0.0830  0.0575
                                            0.0191 -0.0501 -0.0370
   344. (0.00044) RY*( 3) H  11           s( 84.86%)p 0.18( 14.94%)d 0.00(  0.20%)
                                            0.0077  0.9204 -0.0230 -0.0305  0.1904
                                           -0.1573 -0.0098  0.0849 -0.0007  0.0456
                                            0.2547  0.1074  0.0507  0.0184  0.0327
                                           -0.0109  0.0132 -0.0180
   345. (0.00025) RY*( 4) H  11           s( 16.18%)p 5.03( 81.48%)d 0.14(  2.33%)
                                           -0.0273  0.1968  0.3364  0.0958 -0.0595
                                           -0.3625  0.0430 -0.4731 -0.2618 -0.0286
                                           -0.5997 -0.1527 -0.0434  0.0465 -0.0490
                                           -0.0509 -0.1061  0.0701
   346. (0.00012) RY*( 5) H  11           s(  2.10%)p46.31( 97.32%)d 0.27(  0.58%)
                                            0.0022 -0.0304  0.1380 -0.0322  0.1299
                                           -0.0124  0.0222  0.6641 -0.4250  0.1436
                                           -0.3815  0.3897 -0.1261  0.0370  0.0316
                                            0.0250 -0.0172 -0.0498
   347. (0.00009) RY*( 6) H  11           s( 49.91%)p 0.96( 48.06%)d 0.04(  2.03%)
   348. (0.00003) RY*( 7) H  11           s(  2.57%)p37.53( 96.35%)d 0.42(  1.08%)
   349. (0.00003) RY*( 8) H  11           s( 41.52%)p 1.38( 57.27%)d 0.03(  1.21%)
   350. (0.00000) RY*( 9) H  11           s(  0.36%)p99.99( 99.63%)d 0.02(  0.01%)
   351. (0.00000) RY*(10) H  11           s( 94.42%)p 0.06(  5.56%)d 0.00(  0.02%)
   352. (0.00000) RY*(11) H  11           s(  0.63%)p99.99( 99.32%)d 0.08(  0.05%)
   353. (0.00000) RY*(12) H  11           s(  0.25%)p99.99( 99.73%)d 0.06(  0.02%)
   354. (0.00000) RY*(13) H  11           s(  0.10%)p17.13(  1.76%)d99.99( 98.14%)
   355. (0.00000) RY*(14) H  11           s(  0.32%)p 4.96(  1.57%)d99.99( 98.12%)
   356. (0.00000) RY*(15) H  11           s(  0.85%)p 1.72(  1.47%)d99.99( 97.68%)
   357. (0.00000) RY*(16) H  11           s(  0.01%)p99.99(  2.58%)d99.99( 97.41%)
   358. (0.00000) RY*(17) H  11           s(  0.02%)p45.69(  1.05%)d99.99( 98.93%)
   359. (0.00281) RY*( 1) C  12           s(  5.66%)p15.74( 89.06%)d 0.85(  4.82%)
                                                  f 0.08(  0.46%)
                                            0.0000  0.0046  0.2289 -0.0631  0.0145
                                            0.0044 -0.8112  0.0350  0.0969  0.0246
                                           -0.3121 -0.0307 -0.0019  0.0185 -0.3500
                                           -0.0068 -0.0085  0.0466  0.0046 -0.0110
                                           -0.0505  0.0312  0.0071  0.1175 -0.1205
                                           -0.0213  0.0267  0.0505  0.0680 -0.0664
                                           -0.0268 -0.0224  0.0056 -0.0350  0.0079
                                           -0.0072 -0.0150  0.0486 -0.0256
   360. (0.00156) RY*( 2) C  12           s(  0.01%)p 1.00( 69.23%)d 0.40( 27.86%)
                                                  f 0.04(  2.90%)
                                            0.0000  0.0022  0.0076 -0.0002  0.0011
                                            0.0054 -0.0128 -0.0037 -0.0180  0.0144
                                           -0.5507 -0.1915  0.0001 -0.0225  0.5682
                                            0.1685  0.0034  0.1680  0.0877  0.0141
                                           -0.1416 -0.0959 -0.0359  0.1081  0.0157
                                            0.0239  0.3087  0.0319  0.0276  0.3147
                                           -0.0004  0.0576  0.0216  0.0932 -0.0653
                                           -0.0845  0.0236  0.0865  0.0198
   361. (0.00122) RY*( 3) C  12           s( 23.41%)p 2.96( 69.35%)d 0.29(  6.89%)
                                                  f 0.01(  0.34%)
                                            0.0000 -0.0108  0.4835 -0.0061  0.0126
                                           -0.0548 -0.3216  0.1177  0.0130  0.0358
                                            0.5884 -0.0203 -0.0578  0.0231  0.4671
                                            0.0237 -0.0501 -0.0319 -0.0605  0.0278
                                           -0.0366 -0.0618  0.0211 -0.1212  0.0741
                                            0.0457  0.1461 -0.1095 -0.0286  0.0360
                                            0.0056  0.0121 -0.0054  0.0180 -0.0059
                                            0.0124 -0.0431  0.0191  0.0260
   362. (0.00015) RY*( 4) C  12           s( 35.36%)p 0.88( 30.97%)d 0.91( 32.08%)
                                                  f 0.05(  1.60%)
                                            0.0000 -0.0046  0.5692 -0.1476 -0.0881
                                            0.0113  0.2179  0.0072 -0.1258 -0.0071
                                           -0.2207  0.0755  0.2833 -0.0011 -0.1625
                                            0.2909  0.0215  0.2168 -0.0499  0.0096
                                            0.2953 -0.0466 -0.0298 -0.0848  0.2435
                                            0.0011 -0.1886 -0.2032  0.0146  0.0323
                                            0.1897 -0.0178 -0.0098 -0.0019 -0.0148
                                            0.0825  0.0344  0.0114  0.0868
   363. (0.00011) RY*( 5) C  12           s(  1.66%)p15.54( 25.77%)d40.65( 67.38%)
                                                  f 3.13(  5.19%)
                                            0.0000 -0.0034  0.0303  0.1251  0.0022
                                            0.0190  0.1063 -0.0090 -0.1285  0.0105
                                            0.2836 -0.3307 -0.0186  0.0011 -0.1786
                                            0.0308 -0.0795  0.6322 -0.1238  0.0078
                                            0.0400 -0.0548  0.0816  0.3818 -0.2282
                                           -0.0654  0.0992  0.1621  0.0702 -0.0009
                                           -0.0624  0.0176 -0.0792  0.1311 -0.0507
                                            0.0629  0.0019  0.1302  0.0704
   364. (0.00006) RY*( 6) C  12           s(  0.78%)p29.37( 22.95%)d94.17( 73.58%)
                                                  f 3.44(  2.69%)
   365. (0.00004) RY*( 7) C  12           s( 14.14%)p 1.92( 27.16%)d 4.09( 57.85%)
                                                  f 0.06(  0.85%)
   366. (0.00001) RY*( 8) C  12           s(  0.75%)p85.72( 64.17%)d46.78( 35.02%)
                                                  f 0.08(  0.06%)
   367. (0.00000) RY*( 9) C  12           s(  5.99%)p15.53( 93.11%)d 0.09(  0.55%)
                                                  f 0.06(  0.35%)
   368. (0.00000) RY*(10) C  12           s( 82.91%)p 0.05(  3.89%)d 0.15( 12.79%)
                                                  f 0.01(  0.42%)
   369. (0.00000) RY*(11) C  12           s(  5.36%)p14.70( 78.83%)d 2.87( 15.38%)
                                                  f 0.08(  0.43%)
   370. (0.00000) RY*(12) C  12           s(  0.12%)p99.99( 96.82%)d26.05(  3.06%)
                                                  f 0.03(  0.00%)
   371. (0.00001) RY*(13) C  12           s(  1.56%)p57.06( 88.98%)d 6.06(  9.45%)
                                                  f 0.01(  0.01%)
   372. (0.00001) RY*(14) C  12           s(  1.10%)p 3.04(  3.34%)d87.04( 95.39%)
                                                  f 0.16(  0.18%)
   373. (0.00000) RY*(15) C  12           s(  0.32%)p 1.40(  0.44%)d99.99( 99.23%)
                                                  f 0.05(  0.02%)
   374. (0.00000) RY*(16) C  12           s(  3.36%)p 1.56(  5.25%)d27.14( 91.29%)
                                                  f 0.03(  0.09%)
   375. (0.00000) RY*(17) C  12           s(  0.34%)p 9.66(  3.32%)d99.99( 96.33%)
                                                  f 0.03(  0.01%)
   376. (0.00000) RY*(18) C  12           s(  0.12%)p 6.65(  0.79%)d99.99( 99.09%)
                                                  f 0.04(  0.00%)
   377. (0.00001) RY*(19) C  12           s(  1.50%)p11.46( 17.15%)d54.38( 81.34%)
                                                  f 0.01(  0.01%)
   378. (0.00000) RY*(20) C  12           s(  1.93%)p 4.33(  8.35%)d46.48( 89.63%)
                                                  f 0.05(  0.09%)
   379. (0.00000) RY*(21) C  12           s(  0.37%)p 0.76(  0.28%)d99.99( 99.32%)
                                                  f 0.07(  0.03%)
   380. (0.00000) RY*(22) C  12           s(  3.08%)p29.59( 90.99%)d 1.81(  5.58%)
                                                  f 0.11(  0.35%)
   381. (0.00000) RY*(23) C  12           s(  6.17%)p 0.37(  2.29%)d14.79( 91.25%)
                                                  f 0.05(  0.29%)
   382. (0.00000) RY*(24) C  12           s(  0.05%)p17.89(  0.98%)d99.99( 98.96%)
                                                  f 0.06(  0.00%)
   383. (0.00000) RY*(25) C  12           s( 99.27%)p 0.01(  0.53%)d 0.00(  0.19%)
                                                  f 0.00(  0.01%)
   384. (0.00000) RY*(26) C  12           s(  1.97%)p 1.63(  3.21%)d48.11( 94.67%)
                                                  f 0.08(  0.15%)
   385. (0.00000) RY*(27) C  12           s(  0.03%)p 9.05(  0.30%)d99.99( 99.66%)
                                                  f 0.04(  0.00%)
   386. (0.00000) RY*(28) C  12           s(  0.06%)p 3.13(  0.19%)d12.24(  0.73%)
                                                  f99.99( 99.02%)
   387. (0.00000) RY*(29) C  12           s(  0.03%)p26.21(  0.77%)d99.99(  3.54%)
                                                  f99.99( 95.66%)
   388. (0.00000) RY*(30) C  12           s(  0.02%)p10.57(  0.23%)d24.25(  0.52%)
                                                  f99.99( 99.22%)
   389. (0.00000) RY*(31) C  12           s(  0.25%)p 1.71(  0.43%)d 7.27(  1.84%)
                                                  f99.99( 97.48%)
   390. (0.00000) RY*(32) C  12           s(  0.00%)p 1.00(  0.33%)d 0.22(  0.07%)
                                                  f99.99( 99.60%)
   391. (0.00000) RY*(33) C  12           s(  1.90%)p 0.52(  0.99%)d 1.48(  2.83%)
                                                  f49.49( 94.27%)
   392. (0.00000) RY*(34) C  12           s(  0.28%)p 1.21(  0.34%)d 4.32(  1.21%)
                                                  f99.99( 98.17%)
   393. (0.00038) RY*( 1) H  13           s( 26.59%)p 2.69( 71.55%)d 0.07(  1.85%)
                                           -0.0154 -0.3464  0.3770  0.0601 -0.6197
                                           -0.1413  0.0032 -0.2897 -0.4029  0.0103
                                           -0.1398 -0.2135  0.0034 -0.0074  0.0235
                                           -0.0201 -0.1143  0.0665
   394. (0.00026) RY*( 2) H  13           s( 70.40%)p 0.40( 28.47%)d 0.02(  1.12%)
                                           -0.0029  0.8000  0.2526 -0.0171 -0.4068
                                            0.1685 -0.0637  0.1680 -0.0600 -0.0052
                                            0.2329 -0.0008  0.0258 -0.0345 -0.0024
                                            0.0360 -0.0882  0.0312
   395. (0.00012) RY*( 3) H  13           s(  0.77%)p99.99( 95.84%)d 4.41(  3.39%)
                                           -0.0028  0.0708  0.0314  0.0410  0.1566
                                            0.0338  0.0241 -0.5858 -0.3096 -0.1044
                                            0.3408  0.5971  0.0975  0.0473 -0.1035
                                           -0.0860 -0.0187 -0.1150
   396. (0.00010) RY*( 4) H  13           s( 22.67%)p 3.23( 73.25%)d 0.18(  4.08%)
   397. (0.00005) RY*( 5) H  13           s( 12.65%)p 6.09( 77.00%)d 0.82( 10.35%)
   398. (0.00000) RY*( 6) H  13           s(  0.23%)p99.99( 99.72%)d 0.21(  0.05%)
   399. (0.00001) RY*( 7) H  13           s( 86.41%)p 0.16( 13.51%)d 0.00(  0.07%)
   400. (0.00000) RY*( 8) H  13           s(  5.65%)p16.67( 94.13%)d 0.04(  0.22%)
   401. (0.00000) RY*( 9) H  13           s(  0.05%)p99.99( 99.94%)d 0.13(  0.01%)
   402. (0.00001) RY*(10) H  13           s( 70.37%)p 0.42( 29.36%)d 0.00(  0.27%)
   403. (0.00001) RY*(11) H  13           s(  3.03%)p31.97( 96.87%)d 0.03(  0.10%)
   404. (0.00000) RY*(12) H  13           s(  0.10%)p99.99( 99.88%)d 0.14(  0.01%)
   405. (0.00000) RY*(13) H  13           s(  0.09%)p 6.67(  0.59%)d99.99( 99.32%)
   406. (0.00000) RY*(14) H  13           s(  0.09%)p19.98(  1.81%)d99.99( 98.10%)
   407. (0.00000) RY*(15) H  13           s(  0.23%)p13.99(  3.25%)d99.99( 96.51%)
   408. (0.00000) RY*(16) H  13           s(  0.52%)p10.54(  5.50%)d99.99( 93.98%)
   409. (0.00000) RY*(17) H  13           s(  0.20%)p46.59(  9.25%)d99.99( 90.55%)
   410. (0.00059) RY*( 1) H  14           s( 60.74%)p 0.64( 38.65%)d 0.01(  0.61%)
                                            0.0104  0.7757 -0.0720 -0.0193 -0.3712
                                           -0.1960 -0.0270 -0.0332  0.0327  0.0172
                                           -0.3906 -0.2331 -0.0159 -0.0328 -0.0034
                                            0.0483  0.0251  0.0452
   411. (0.00024) RY*( 2) H  14           s( 30.65%)p 2.14( 65.61%)d 0.12(  3.74%)
                                           -0.0106  0.3087  0.4467  0.1076 -0.3483
                                            0.2186 -0.0552  0.0701 -0.3439 -0.0320
                                            0.5595  0.2156  0.0169 -0.0093  0.1209
                                           -0.1055  0.0099 -0.1070
   412. (0.00013) RY*( 3) H  14           s( 17.23%)p 4.73( 81.46%)d 0.08(  1.32%)
                                           -0.0151  0.4132 -0.0306 -0.0178  0.6862
                                           -0.2170  0.1360 -0.2322 -0.0690 -0.0553
                                            0.4145 -0.2042  0.0542 -0.0399 -0.1011
                                            0.0049  0.0000  0.0366
   413. (0.00014) RY*( 4) H  14           s( 11.05%)p 7.11( 78.53%)d 0.94( 10.42%)
                                           -0.0037  0.1609  0.2352 -0.1711  0.1579
                                            0.6509 -0.0382  0.0000  0.5399  0.0220
                                           -0.0173 -0.2043  0.0339  0.1252  0.1365
                                            0.1472  0.1882 -0.1132
   414. (0.00007) RY*( 5) H  14           s(  6.39%)p14.31( 91.47%)d 0.33(  2.14%)
   415. (0.00004) RY*( 6) H  14           s( 57.15%)p 0.67( 38.57%)d 0.07(  4.29%)
   416. (0.00001) RY*( 7) H  14           s( 39.28%)p 1.54( 60.62%)d 0.00(  0.09%)
   417. (0.00001) RY*( 8) H  14           s( 50.59%)p 0.96( 48.35%)d 0.02(  1.06%)
   418. (0.00000) RY*( 9) H  14           s(  0.11%)p99.99( 99.86%)d 0.26(  0.03%)
   419. (0.00000) RY*(10) H  14           s(  1.84%)p53.14( 97.79%)d 0.20(  0.37%)
   420. (0.00001) RY*(11) H  14           s( 17.72%)p 4.62( 81.84%)d 0.02(  0.44%)
   421. (0.00000) RY*(12) H  14           s(  0.69%)p99.99( 99.27%)d 0.06(  0.04%)
   422. (0.00000) RY*(13) H  14           s(  0.08%)p41.17(  3.39%)d99.99( 96.53%)
   423. (0.00000) RY*(14) H  14           s(  1.69%)p 2.11(  3.56%)d56.22( 94.75%)
   424. (0.00000) RY*(15) H  14           s(  0.82%)p 5.33(  4.37%)d99.99( 94.81%)
   425. (0.00000) RY*(16) H  14           s(  1.29%)p 3.32(  4.29%)d73.12( 94.42%)
   426. (0.00000) RY*(17) H  14           s(  2.76%)p 0.83(  2.29%)d34.42( 94.95%)
   427. (0.00045) RY*( 1) H  15           s( 52.25%)p 0.90( 46.90%)d 0.02(  0.85%)
                                            0.0136  0.7039 -0.1555 -0.0523 -0.2597
                                           -0.2087  0.0126 -0.4445 -0.2128  0.0170
                                            0.2624  0.2133 -0.0165 -0.0596 -0.0265
                                           -0.0143 -0.0581 -0.0259
   428. (0.00024) RY*( 2) H  15           s( 11.80%)p 7.22( 85.17%)d 0.26(  3.03%)
                                           -0.0088  0.2640  0.2063  0.0747 -0.3502
                                           -0.1428 -0.0279  0.0785 -0.1770 -0.0203
                                           -0.7058 -0.4064 -0.0819 -0.0301 -0.0378
                                           -0.0316  0.0185  0.1632
   429. (0.00021) RY*( 3) H  15           s( 44.02%)p 1.22( 53.78%)d 0.05(  2.20%)
                                           -0.0163  0.5657  0.3396  0.0673  0.4696
                                            0.3493  0.0286  0.4118 -0.0857  0.0547
                                            0.0060  0.1190 -0.0176  0.0678 -0.0183
                                            0.0495  0.1185 -0.0247
   430. (0.00008) RY*( 4) H  15           s( 22.62%)p 3.27( 74.05%)d 0.15(  3.33%)
   431. (0.00004) RY*( 5) H  15           s(  7.09%)p12.03( 85.33%)d 1.07(  7.58%)
   432. (0.00003) RY*( 6) H  15           s( 49.81%)p 0.89( 44.33%)d 0.12(  5.86%)
   433. (0.00001) RY*( 7) H  15           s( 88.11%)p 0.13( 11.68%)d 0.00(  0.20%)
   434. (0.00000) RY*( 8) H  15           s( 13.24%)p 6.36( 84.14%)d 0.20(  2.62%)
   435. (0.00000) RY*( 9) H  15           s(  0.42%)p99.99( 99.54%)d 0.10(  0.04%)
   436. (0.00000) RY*(10) H  15           s(  1.03%)p95.64( 98.74%)d 0.22(  0.23%)
   437. (0.00000) RY*(11) H  15           s(  4.27%)p22.35( 95.44%)d 0.07(  0.28%)
   438. (0.00000) RY*(12) H  15           s(  0.20%)p99.99( 99.79%)d 0.04(  0.01%)
   439. (0.00000) RY*(13) H  15           s(  0.18%)p72.63( 12.88%)d99.99( 86.94%)
   440. (0.00000) RY*(14) H  15           s(  0.19%)p 2.84(  0.55%)d99.99( 99.25%)
   441. (0.00000) RY*(15) H  15           s(  0.70%)p 2.44(  1.70%)d99.99( 97.60%)
   442. (0.00000) RY*(16) H  15           s(  3.32%)p 0.43(  1.42%)d28.71( 95.26%)
   443. (0.00000) RY*(17) H  15           s(  0.84%)p 5.33(  4.47%)d99.99( 94.69%)
   444. (0.00213) RY*( 1) C  16           s(  6.96%)p12.77( 88.93%)d 0.59(  4.10%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.0020  0.2583 -0.0478  0.0249
                                            0.0184 -0.3098  0.0642  0.0298  0.0052
                                           -0.8842  0.0176  0.0311  0.0021  0.0691
                                            0.0073  0.0012  0.0234 -0.0017 -0.0433
                                            0.0916 -0.0679 -0.0069  0.0575 -0.0840
                                           -0.0298  0.0636 -0.0463 -0.0799 -0.0405
                                           -0.0050  0.0048 -0.0039  0.0021  0.0004
                                           -0.0034 -0.0072 -0.0060  0.0021
   445. (0.00091) RY*( 2) C  16           s( 31.58%)p 1.51( 47.65%)d 0.64( 20.24%)
                                                  f 0.02(  0.52%)
                                            0.0000  0.0094  0.5591 -0.0499 -0.0267
                                            0.0161  0.6123  0.0056  0.1177 -0.0110
                                           -0.0874 -0.0324  0.0176  0.0077  0.2695
                                            0.0743  0.0145 -0.0886  0.0436 -0.0166
                                           -0.1098  0.0651  0.0446 -0.0498  0.0658
                                           -0.0462 -0.3188  0.2399 -0.0028  0.0638
                                           -0.0270 -0.0341 -0.0085  0.0347  0.0223
                                            0.0038 -0.0146  0.0134 -0.0552
   446. (0.00082) RY*( 3) C  16           s(  0.28%)p99.99( 43.28%)d99.99( 56.03%)
                                                  f 1.48(  0.41%)
                                            0.0000  0.0004  0.0422  0.0318 -0.0015
                                            0.0031 -0.2331 -0.0408 -0.0064  0.0099
                                            0.0528  0.0892 -0.0464  0.0134  0.5320
                                            0.2839 -0.0003  0.0082  0.0355 -0.0158
                                           -0.3255  0.3744 -0.0542 -0.3763  0.2460
                                           -0.0229  0.2290 -0.2295  0.0018  0.0088
                                            0.0425  0.0005 -0.0078  0.0189  0.0062
                                            0.0510 -0.0083  0.0001  0.0317
   447. (0.00032) RY*( 4) C  16           s(  0.27%)p99.99( 52.87%)d99.99( 46.10%)
                                                  f 2.83(  0.76%)
                                            0.0000  0.0012  0.0226  0.0440 -0.0153
                                            0.0088 -0.1291 -0.0333 -0.0305 -0.0160
                                            0.1559 -0.1419  0.0268 -0.0256  0.6023
                                           -0.2564  0.1880  0.1480 -0.0161  0.0957
                                            0.5098  0.0369  0.1096  0.2989 -0.0402
                                           -0.0781 -0.1250 -0.1143  0.0104  0.0954
                                            0.0644  0.1316 -0.0103  0.0424 -0.0374
                                            0.0192 -0.0550 -0.0212  0.0210
   448. (0.00022) RY*( 5) C  16           s(  5.12%)p 7.70( 39.47%)d10.41( 53.33%)
                                                  f 0.41(  2.08%)
                                            0.0000 -0.0043  0.1860 -0.1191 -0.0493
                                           -0.0329 -0.4981  0.1618  0.1777  0.0270
                                            0.1738 -0.1842 -0.0487 -0.0236 -0.1148
                                            0.0363  0.0736  0.3781  0.0122 -0.0616
                                           -0.3532  0.0237  0.0947  0.1308  0.0437
                                           -0.0739 -0.4311  0.1928 -0.0049  0.0656
                                           -0.0067 -0.0164 -0.0308  0.0278  0.0143
                                            0.0430 -0.0313  0.0531 -0.1149
   449. (0.00011) RY*( 6) C  16           s(  0.17%)p99.99( 20.16%)d99.99( 72.30%)
                                                  f43.17(  7.37%)
                                            0.0000  0.0063  0.0355 -0.0061 -0.0193
                                           -0.0175  0.2582 -0.1699  0.0997 -0.0041
                                           -0.0389 -0.2857 -0.1024  0.0049  0.0384
                                            0.0065 -0.0264  0.3794 -0.2638 -0.0119
                                           -0.3168 -0.0432  0.0094  0.3706 -0.1220
                                           -0.0015  0.4552 -0.1822  0.0051  0.0844
                                            0.0213 -0.0822 -0.0558  0.0038  0.0332
                                           -0.0509 -0.1401 -0.1551 -0.1523
   450. (0.00005) RY*( 7) C  16           s(  9.61%)p 2.51( 24.08%)d 6.07( 58.30%)
                                                  f 0.83(  8.01%)
   451. (0.00001) RY*( 8) C  16           s(  0.76%)p55.12( 41.81%)d75.31( 57.12%)
                                                  f 0.42(  0.32%)
   452. (0.00000) RY*( 9) C  16           s(  0.87%)p99.99( 92.00%)d 8.14(  7.08%)
                                                  f 0.06(  0.05%)
   453. (0.00000) RY*(10) C  16           s( 99.45%)p 0.00(  0.30%)d 0.00(  0.23%)
                                                  f 0.00(  0.02%)
   454. (0.00001) RY*(11) C  16           s(  1.61%)p44.15( 71.05%)d16.73( 26.93%)
                                                  f 0.25(  0.41%)
   455. (0.00000) RY*(12) C  16           s(  1.17%)p78.97( 92.16%)d 5.70(  6.65%)
                                                  f 0.02(  0.03%)
   456. (0.00001) RY*(13) C  16           s( 21.00%)p 0.74( 15.51%)d 2.99( 62.84%)
                                                  f 0.03(  0.65%)
   457. (0.00000) RY*(14) C  16           s(  0.87%)p11.63( 10.08%)d99.99( 88.78%)
                                                  f 0.32(  0.28%)
   458. (0.00000) RY*(15) C  16           s(  0.00%)p 1.00(  1.29%)d76.14( 98.57%)
                                                  f 0.10(  0.13%)
   459. (0.00000) RY*(16) C  16           s(  1.34%)p71.18( 95.34%)d 2.44(  3.27%)
                                                  f 0.03(  0.05%)
   460. (0.00001) RY*(17) C  16           s(  4.36%)p 6.30( 27.45%)d15.55( 67.73%)
                                                  f 0.11(  0.47%)
   461. (0.00000) RY*(18) C  16           s(  0.06%)p 8.49(  0.52%)d99.99( 99.34%)
                                                  f 1.31(  0.08%)
   462. (0.00001) RY*(19) C  16           s(  7.31%)p12.22( 89.34%)d 0.42(  3.04%)
                                                  f 0.04(  0.31%)
   463. (0.00001) RY*(20) C  16           s(  3.69%)p 5.37( 19.83%)d20.62( 76.06%)
                                                  f 0.11(  0.42%)
   464. (0.00000) RY*(21) C  16           s(  0.32%)p 2.28(  0.73%)d99.99( 98.94%)
                                                  f 0.02(  0.01%)
   465. (0.00000) RY*(22) C  16           s( 98.48%)p 0.01(  0.59%)d 0.01(  0.90%)
                                                  f 0.00(  0.03%)
   466. (0.00001) RY*(23) C  16           s(  3.33%)p 1.70(  5.67%)d27.30( 90.91%)
                                                  f 0.03(  0.10%)
   467. (0.00000) RY*(24) C  16           s(  0.34%)p 3.70(  1.24%)d99.99( 98.41%)
                                                  f 0.04(  0.01%)
   468. (0.00001) RY*(25) C  16           s(  0.05%)p99.99(  7.31%)d99.99( 92.61%)
                                                  f 0.46(  0.02%)
   469. (0.00001) RY*(26) C  16           s(  0.55%)p10.38(  5.71%)d99.99( 93.59%)
                                                  f 0.27(  0.15%)
   470. (0.00000) RY*(27) C  16           s(  0.18%)p 7.03(  1.26%)d99.99( 98.50%)
                                                  f 0.35(  0.06%)
   471. (0.00000) RY*(28) C  16           s(  0.01%)p 1.00(  0.05%)d 8.85(  0.43%)
                                                  f99.99( 99.51%)
   472. (0.00000) RY*(29) C  16           s(  0.03%)p 7.84(  0.26%)d 8.35(  0.27%)
                                                  f99.99( 99.43%)
   473. (0.00000) RY*(30) C  16           s(  0.00%)p 1.00(  0.14%)d 2.89(  0.40%)
                                                  f99.99( 99.45%)
   474. (0.00000) RY*(31) C  16           s(  0.03%)p41.93(  1.28%)d73.64(  2.25%)
                                                  f99.99( 96.44%)
   475. (0.00000) RY*(32) C  16           s(  0.06%)p12.66(  0.81%)d29.23(  1.88%)
                                                  f99.99( 97.24%)
   476. (0.00000) RY*(33) C  16           s(  0.10%)p20.76(  2.16%)d45.34(  4.71%)
                                                  f99.99( 93.03%)
   477. (0.00000) RY*(34) C  16           s(  0.04%)p 7.88(  0.29%)d99.99(  7.55%)
                                                  f99.99( 92.12%)
   478. (0.00048) RY*( 1) H  17           s( 72.61%)p 0.37( 26.52%)d 0.01(  0.87%)
                                            0.0053  0.8470 -0.0913 -0.0188 -0.1332
                                           -0.2941  0.0447 -0.1556  0.0132 -0.0535
                                            0.2744  0.2368  0.0174 -0.0582  0.0404
                                           -0.0195  0.0437 -0.0368
   479. (0.00026) RY*( 2) H  17           s( 30.27%)p 2.23( 67.51%)d 0.07(  2.21%)
                                           -0.0090  0.2846  0.4704 -0.0204  0.6043
                                           -0.0370  0.0113 -0.1817  0.1173 -0.0265
                                           -0.1382 -0.4901 -0.0417  0.0089  0.0508
                                           -0.0070 -0.0738  0.1182
   480. (0.00012) RY*( 3) H  17           s(  5.93%)p14.90( 88.41%)d 0.95(  5.66%)
                                           -0.0075  0.2013 -0.0473  0.1286 -0.2785
                                            0.2900 -0.0661 -0.1844  0.5633  0.0287
                                           -0.6021  0.0318 -0.0480  0.0515 -0.0919
                                           -0.1631  0.0302 -0.1340
   481. (0.00010) RY*( 4) H  17           s( 12.44%)p 6.91( 85.97%)d 0.13(  1.60%)
   482. (0.00008) RY*( 5) H  17           s(  3.12%)p29.79( 92.80%)d 1.31(  4.08%)
   483. (0.00006) RY*( 6) H  17           s(  2.27%)p42.39( 96.43%)d 0.57(  1.29%)
   484. (0.00002) RY*( 7) H  17           s( 14.51%)p 4.86( 70.50%)d 1.03( 14.99%)
   485. (0.00001) RY*( 8) H  17           s( 85.64%)p 0.15( 12.97%)d 0.02(  1.39%)
   486. (0.00000) RY*( 9) H  17           s(  0.15%)p99.99( 99.41%)d 2.83(  0.44%)
   487. (0.00000) RY*(10) H  17           s(  0.08%)p99.99( 99.37%)d 6.59(  0.54%)
   488. (0.00000) RY*(11) H  17           s( 70.82%)p 0.41( 28.84%)d 0.00(  0.34%)
   489. (0.00000) RY*(12) H  17           s(  0.19%)p99.99( 99.77%)d 0.22(  0.04%)
   490. (0.00000) RY*(13) H  17           s(  0.12%)p25.59(  2.97%)d99.99( 96.91%)
   491. (0.00000) RY*(14) H  17           s(  0.48%)p32.64( 15.58%)d99.99( 83.94%)
   492. (0.00000) RY*(15) H  17           s(  0.23%)p25.58(  5.99%)d99.99( 93.78%)
   493. (0.00000) RY*(16) H  17           s(  0.41%)p 7.44(  3.01%)d99.99( 96.58%)
   494. (0.00000) RY*(17) H  17           s(  0.76%)p 5.11(  3.89%)d99.99( 95.35%)
   495. (0.00048) RY*( 1) H  18           s( 69.23%)p 0.43( 29.76%)d 0.01(  1.02%)
                                            0.0070  0.8239 -0.1138 -0.0196 -0.0445
                                           -0.1262  0.0245 -0.3088 -0.2135 -0.0352
                                           -0.1904 -0.3158  0.0297 -0.0463  0.0686
                                           -0.0152  0.0512 -0.0213
   496. (0.00030) RY*( 2) H  18           s( 29.90%)p 2.29( 68.37%)d 0.06(  1.72%)
                                           -0.0108  0.3079  0.4512 -0.0224  0.4729
                                           -0.2122 -0.0104  0.0832  0.2806  0.0365
                                            0.5620  0.0315  0.1056 -0.0546 -0.1088
                                            0.0241 -0.0297  0.0310
   497. (0.00013) RY*( 3) H  18           s(  9.83%)p 8.55( 84.08%)d 0.62(  6.08%)
                                           -0.0070  0.2692  0.0197  0.1595 -0.5960
                                            0.2497 -0.0515  0.2308  0.5796 -0.0196
                                            0.1638 -0.0300 -0.0563  0.0257  0.1405
                                           -0.0748 -0.1023 -0.1561
   498. (0.00010) RY*( 4) H  18           s(  9.19%)p 9.52( 87.51%)d 0.36(  3.30%)
                                           -0.0013  0.2283  0.1498  0.1316 -0.1901
                                           -0.3976 -0.0788  0.2628 -0.1254 -0.0644
                                           -0.2649  0.7177 -0.0207 -0.1436 -0.0314
                                            0.0280  0.0353  0.0969
   499. (0.00008) RY*( 5) H  18           s(  1.08%)p89.35( 96.60%)d 2.15(  2.32%)
   500. (0.00003) RY*( 6) H  18           s(  9.47%)p 8.97( 84.92%)d 0.59(  5.62%)
   501. (0.00001) RY*( 7) H  18           s( 87.99%)p 0.14( 11.96%)d 0.00(  0.05%)
   502. (0.00001) RY*( 8) H  18           s( 73.68%)p 0.35( 26.00%)d 0.00(  0.32%)
   503. (0.00000) RY*( 9) H  18           s(  0.20%)p99.99( 99.72%)d 0.42(  0.08%)
   504. (0.00001) RY*(10) H  18           s(  6.66%)p14.02( 93.31%)d 0.00(  0.03%)
   505. (0.00000) RY*(11) H  18           s(  0.04%)p99.99( 99.91%)d 1.38(  0.05%)
   506. (0.00000) RY*(12) H  18           s(  0.44%)p99.99( 99.53%)d 0.07(  0.03%)
   507. (0.00000) RY*(13) H  18           s(  0.51%)p11.09(  5.71%)d99.99( 93.78%)
   508. (0.00000) RY*(14) H  18           s(  0.93%)p 3.84(  3.59%)d99.99( 95.48%)
   509. (0.00000) RY*(15) H  18           s(  0.06%)p13.92(  0.77%)d99.99( 99.17%)
   510. (0.00000) RY*(16) H  18           s(  0.07%)p31.13(  2.23%)d99.99( 97.70%)
   511. (0.00000) RY*(17) H  18           s(  0.78%)p 7.66(  5.98%)d99.99( 93.23%)
   512. (0.00044) RY*( 1) H  19           s( 49.57%)p 1.01( 49.83%)d 0.01(  0.60%)
                                            0.0099  0.6913 -0.1153  0.0666  0.3606
                                            0.1862  0.0311  0.4172  0.3774 -0.0139
                                           -0.0908 -0.0878  0.0061 -0.0311  0.0270
                                           -0.0520 -0.0185 -0.0360
   513. (0.00025) RY*( 2) H  19           s( 27.75%)p 2.56( 71.01%)d 0.04(  1.24%)
                                           -0.0071  0.3612  0.3832 -0.0132  0.2981
                                           -0.4016 -0.0091 -0.5544  0.0440 -0.0603
                                            0.3433 -0.1640  0.0472  0.0727 -0.0164
                                            0.0425  0.0698  0.0131
   514. (0.00013) RY*( 3) H  19           s(  2.71%)p35.51( 96.11%)d 0.44(  1.18%)
                                            0.0009 -0.0936 -0.0917  0.0995  0.3113
                                           -0.1712  0.0674 -0.3085  0.2745 -0.0793
                                           -0.4925  0.6206 -0.1605 -0.0321 -0.0875
                                            0.0079  0.0168 -0.0525
   515. (0.00010) RY*( 4) H  19           s(  1.39%)p63.22( 88.09%)d 7.55( 10.52%)
   516. (0.00009) RY*( 5) H  19           s( 34.49%)p 1.87( 64.45%)d 0.03(  1.06%)
   517. (0.00007) RY*( 6) H  19           s( 16.46%)p 4.97( 81.85%)d 0.10(  1.69%)
   518. (0.00002) RY*( 7) H  19           s( 62.95%)p 0.46( 29.13%)d 0.13(  7.92%)
   519. (0.00003) RY*( 8) H  19           s( 10.84%)p 7.97( 86.36%)d 0.26(  2.79%)
   520. (0.00000) RY*( 9) H  19           s(  0.55%)p99.99( 99.40%)d 0.10(  0.06%)
   521. (0.00000) RY*(10) H  19           s( 83.14%)p 0.18( 15.20%)d 0.02(  1.66%)
   522. (0.00000) RY*(11) H  19           s(  0.40%)p99.99( 99.37%)d 0.58(  0.23%)
   523. (0.00000) RY*(12) H  19           s(  0.20%)p99.99( 99.76%)d 0.21(  0.04%)
   524. (0.00000) RY*(13) H  19           s(  2.95%)p 0.93(  2.75%)d31.95( 94.30%)
   525. (0.00000) RY*(14) H  19           s(  2.16%)p 1.64(  3.55%)d43.58( 94.29%)
   526. (0.00000) RY*(15) H  19           s(  1.44%)p 4.51(  6.51%)d63.73( 92.04%)
   527. (0.00000) RY*(16) H  19           s(  0.89%)p 5.68(  5.08%)d99.99( 94.03%)
   528. (0.00000) RY*(17) H  19           s(  2.16%)p 0.69(  1.50%)d44.54( 96.34%)
   529. (0.00174) RY*( 1)Zn  20           s(  9.86%)p 7.35( 72.53%)d 1.71( 16.85%)
                                                  f 0.08(  0.75%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0556  0.2970
                                            0.0727 -0.0454 -0.0021  0.0000  0.0003
                                            0.0000  0.0000  0.2004  0.2066 -0.0049
                                           -0.0019  0.0001  0.0000  0.0000  0.1745
                                            0.6412  0.0745  0.0092  0.0002  0.0000
                                            0.0000  0.1473 -0.4167 -0.0033  0.0023
                                            0.0000 -0.0037 -0.1072 -0.0029  0.0063
                                            0.0001 -0.1963  0.0113  0.0112  0.0016
                                            0.0841  0.0097 -0.0061  0.0038  0.3291
                                            0.0463 -0.0114  0.0014 -0.0152  0.0117
                                           -0.0026 -0.0132  0.0168 -0.0004  0.0046
                                           -0.0039 -0.0005 -0.0127 -0.0107  0.0023
                                            0.0131 -0.0007 -0.0009  0.0337  0.0018
                                           -0.0017  0.0051  0.0032 -0.0011 -0.0720
                                           -0.0128  0.0054  0.0004  0.0010  0.0012
                                            0.0002  0.0006 -0.0005 -0.0007 -0.0017
                                            0.0005
   530. (0.00109) RY*( 2)Zn  20           s(  0.55%)p99.99( 89.59%)d16.14(  8.87%)
                                                  f 1.80(  0.99%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0144  0.0602
                                           -0.0086 -0.0399  0.0009  0.0000 -0.0001
                                            0.0000  0.0000 -0.1338  0.9003  0.0265
                                            0.0007  0.0003  0.0000  0.0000  0.0791
                                           -0.0130 -0.0658 -0.0010 -0.0001  0.0000
                                            0.0000 -0.1830  0.1479 -0.0267 -0.0026
                                           -0.0001 -0.0017 -0.0327 -0.0822 -0.0042
                                            0.0009  0.1243  0.0401 -0.0010  0.0005
                                           -0.1043  0.0382  0.0101  0.0002 -0.1582
                                           -0.0155  0.0122  0.0016  0.1605 -0.0128
                                           -0.0008 -0.0185  0.0053  0.0009 -0.0323
                                           -0.0003  0.0029 -0.0273  0.0181  0.0000
                                            0.0322 -0.0124 -0.0009 -0.0451 -0.0058
                                            0.0024 -0.0179 -0.0219  0.0038  0.0574
                                            0.0040 -0.0028 -0.0008 -0.0009 -0.0002
                                           -0.0005  0.0018 -0.0024 -0.0015  0.0028
                                           -0.0017
   531. (0.00087) RY*( 3)Zn  20           s(  7.27%)p12.06( 87.69%)d 0.53(  3.84%)
                                                  f 0.17(  1.20%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0119  0.2607
                                           -0.0640 -0.0222  0.0002  0.0000 -0.0001
                                            0.0000  0.0000  0.0484 -0.1632 -0.0530
                                           -0.0060  0.0002  0.0000  0.0000  0.0417
                                            0.4137  0.0578  0.0005 -0.0001  0.0000
                                            0.0000 -0.1076  0.8106 -0.0094 -0.0010
                                            0.0000 -0.0010 -0.1486  0.0082 -0.0084
                                           -0.0001 -0.0002  0.0313  0.0049 -0.0019
                                           -0.0885 -0.0456  0.0023  0.0018  0.0475
                                            0.0417 -0.0033  0.0012 -0.0311 -0.0132
                                           -0.0086 -0.0154 -0.0134  0.0028 -0.0684
                                            0.0228  0.0020 -0.0007 -0.0057  0.0005
                                            0.0116 -0.0183  0.0014 -0.0465  0.0046
                                            0.0022 -0.0446  0.0340 -0.0014 -0.0191
                                           -0.0141  0.0031  0.0010 -0.0017  0.0006
                                            0.0005  0.0049 -0.0035 -0.0010 -0.0005
                                            0.0003
   532. (0.00027) RY*( 4)Zn  20           s( 18.84%)p 0.81( 15.18%)d 3.34( 62.86%)
                                                  f 0.16(  3.11%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0151 -0.1514
                                            0.4001 -0.0723  0.0007 -0.0001  0.0000
                                            0.0000  0.0000 -0.0526  0.1021  0.0754
                                            0.0023  0.0001  0.0000  0.0000 -0.0528
                                           -0.2621 -0.0731  0.0067 -0.0002  0.0000
                                            0.0000 -0.1568  0.1773  0.0041 -0.0003
                                            0.0000  0.0002 -0.0176 -0.0407  0.0033
                                            0.0000 -0.0527 -0.0191 -0.0006  0.0003
                                            0.0827 -0.0085 -0.0035 -0.0005  0.7798
                                           -0.0369 -0.0205 -0.0004 -0.0759 -0.0295
                                            0.0121  0.0230 -0.0120  0.0005  0.0058
                                           -0.0107  0.0001 -0.0191  0.0235  0.0002
                                            0.0312 -0.0010 -0.0029 -0.0505  0.0246
                                            0.0016 -0.0779  0.0030  0.0049 -0.1375
                                           -0.0061  0.0106  0.0017 -0.0012 -0.0028
                                           -0.0009  0.0015 -0.0039  0.0014 -0.0022
                                            0.0017
   533. (0.00019) RY*( 5)Zn  20           s( 23.35%)p 0.15(  3.60%)d 2.72( 63.48%)
                                                  f 0.41(  9.54%)g 0.00(  0.03%)
                                            0.0000  0.0000  0.0000  0.0139 -0.1809
                                            0.4465  0.0346 -0.0007  0.0001  0.0000
                                            0.0000  0.0000  0.0369 -0.0792 -0.0656
                                           -0.0162  0.0006  0.0000  0.0000  0.0592
                                            0.0194 -0.0879 -0.0179  0.0010  0.0000
                                            0.0000  0.0150  0.0394 -0.1002 -0.0065
                                           -0.0004  0.0001 -0.2110  0.0597  0.0113
                                           -0.0007 -0.5245  0.0434  0.0276  0.0000
                                           -0.2258  0.0953  0.0165 -0.0004 -0.1805
                                           -0.0689 -0.0094  0.0011  0.4541 -0.0644
                                           -0.0273  0.0127  0.0049  0.0002 -0.0273
                                            0.0149 -0.0004 -0.0802  0.0163  0.0029
                                            0.0005  0.0094 -0.0002  0.1573 -0.0144
                                           -0.0106 -0.1002  0.0413  0.0001  0.2179
                                           -0.0559 -0.0071 -0.0057  0.0010 -0.0041
                                            0.0022  0.0004  0.0055  0.0011  0.0142
                                            0.0024
   534. (0.00007) RY*( 6)Zn  20           s( 18.07%)p 0.86( 15.57%)d 1.20( 21.76%)
                                                  f 2.46( 44.43%)g 0.01(  0.18%)
   535. (0.00004) RY*( 7)Zn  20           s( 17.07%)p 0.38(  6.48%)d 3.29( 56.12%)
                                                  f 1.19( 20.24%)g 0.01(  0.09%)
   536. (0.00002) RY*( 8)Zn  20           s( 14.65%)p 0.52(  7.63%)d 4.16( 60.96%)
                                                  f 1.14( 16.70%)g 0.00(  0.06%)
   537. (0.00003) RY*( 9)Zn  20           s( 64.95%)p 0.32( 20.97%)d 0.16( 10.32%)
                                                  f 0.06(  3.74%)g 0.00(  0.02%)
   538. (0.00000) RY*(10)Zn  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   539. (0.00000) RY*(11)Zn  20           s(  0.28%)p99.99( 85.22%)d13.94(  3.92%)
                                                  f37.65( 10.58%)g 0.00(  0.00%)
   540. (0.00000) RY*(12)Zn  20           s(  0.05%)p99.99( 99.89%)d 1.13(  0.06%)
                                                  f 0.15(  0.01%)g 0.00(  0.00%)
   541. (0.00000) RY*(13)Zn  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
   542. (0.00000) RY*(14)Zn  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   543. (0.00000) RY*(15)Zn  20           s( 12.52%)p 0.16(  2.02%)d 4.53( 56.75%)
                                                  f 2.29( 28.71%)g 0.00(  0.01%)
   544. (0.00000) RY*(16)Zn  20           s(  0.51%)p99.99( 94.44%)d 6.79(  3.44%)
                                                  f 3.19(  1.62%)g 0.00(  0.00%)
   545. (0.00000) RY*(17)Zn  20           s(  0.01%)p 1.00( 99.94%)d 0.00(  0.04%)
                                                  f 0.00(  0.01%)g 0.00(  0.00%)
   546. (0.00000) RY*(18)Zn  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   547. (0.00000) RY*(19)Zn  20           s(  4.69%)p 1.16(  5.44%)d16.70( 78.32%)
                                                  f 2.46( 11.55%)g 0.00(  0.00%)
   548. (0.00000) RY*(20)Zn  20           s(  1.29%)p 2.53(  3.26%)d68.97( 88.77%)
                                                  f 5.19(  6.68%)g 0.00(  0.00%)
   549. (0.00000) RY*(21)Zn  20           s(  0.01%)p 1.00(  0.03%)d99.99( 99.70%)
                                                  f 9.99(  0.26%)g 0.00(  0.00%)
   550. (0.00000) RY*(22)Zn  20           s( 93.53%)p 0.03(  2.41%)d 0.04(  3.73%)
                                                  f 0.00(  0.33%)g 0.00(  0.00%)
   551. (0.00000) RY*(23)Zn  20           s(  0.32%)p 0.59(  0.19%)d99.99( 99.38%)
                                                  f 0.35(  0.11%)g 0.00(  0.00%)
   552. (0.00000) RY*(24)Zn  20           s(  0.01%)p 0.35(  0.00%)d99.99( 99.95%)
                                                  f 2.45(  0.03%)g 0.00(  0.00%)
   553. (0.00000) RY*(25)Zn  20           s(  0.51%)p99.99( 89.10%)d 2.88(  1.45%)
                                                  f17.69(  8.94%)g 0.00(  0.00%)
   554. (0.00000) RY*(26)Zn  20           s(  0.08%)p18.70(  1.50%)d99.99( 96.81%)
                                                  f20.14(  1.61%)g 0.00(  0.00%)
   555. (0.00000) RY*(27)Zn  20           s(  0.00%)p 1.00(  0.02%)d99.99( 99.91%)
                                                  f 2.71(  0.06%)g 0.00(  0.00%)
   556. (0.00000) RY*(28)Zn  20           s(  0.03%)p99.99( 99.84%)d 3.17(  0.09%)
                                                  f 1.15(  0.03%)g 0.00(  0.00%)
   557. (0.00000) RY*(29)Zn  20           s(  2.35%)p 0.28(  0.66%)d38.79( 91.09%)
                                                  f 2.51(  5.90%)g 0.00(  0.00%)
   558. (0.00000) RY*(30)Zn  20           s(  0.09%)p 0.65(  0.06%)d99.99( 99.83%)
                                                  f 0.26(  0.02%)g 0.00(  0.00%)
   559. (0.00000) RY*(31)Zn  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   560. (0.00000) RY*(32)Zn  20           s(  0.53%)p 0.70(  0.37%)d99.99( 98.65%)
                                                  f 0.85(  0.45%)g 0.00(  0.00%)
   561. (0.00000) RY*(33)Zn  20           s(  0.08%)p 1.01(  0.08%)d99.99( 99.82%)
                                                  f 0.24(  0.02%)g 0.00(  0.00%)
   562. (0.00000) RY*(34)Zn  20           s(  0.08%)p 3.91(  0.33%)d63.17(  5.28%)
                                                  f99.99( 94.31%)g 0.00(  0.00%)
   563. (0.00000) RY*(35)Zn  20           s(  0.02%)p 5.42(  0.13%)d 4.80(  0.11%)
                                                  f99.99( 99.73%)g 0.00(  0.00%)
   564. (0.00000) RY*(36)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
   565. (0.00000) RY*(37)Zn  20           s(  0.02%)p83.85(  1.66%)d99.99(  9.03%)
                                                  f99.99( 89.30%)g 0.00(  0.00%)
   566. (0.00000) RY*(38)Zn  20           s(  0.05%)p 3.61(  0.17%)d23.65(  1.10%)
                                                  f99.99( 98.69%)g 0.00(  0.00%)
   567. (0.00000) RY*(39)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
   568. (0.00000) RY*(40)Zn  20           s(  1.21%)p 0.64(  0.77%)d 4.47(  5.41%)
                                                  f76.53( 92.61%)g 0.00(  0.00%)
   569. (0.00000) RY*(41)Zn  20           s(  0.11%)p 2.98(  0.31%)d 4.79(  0.51%)
                                                  f99.99( 99.07%)g 0.00(  0.00%)
   570. (0.00000) RY*(42)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   571. (0.00000) RY*(43)Zn  20           s(  0.17%)p 5.47(  0.93%)d43.54(  7.39%)
                                                  f99.99( 91.51%)
   572. (0.00000) RY*(44)Zn  20           s(  0.01%)p 1.00(  0.10%)d 3.96(  0.38%)
                                                  f99.99( 99.52%)g 0.00(  0.00%)
   573. (0.00000) RY*(45)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f99.99( 99.99%)g 0.00(  0.00%)
   574. (0.00000) RY*(46)Zn  20           s(  4.21%)p 0.24(  0.99%)d 4.13( 17.37%)
                                                  f18.41( 77.44%)g 0.00(  0.00%)
   575. (0.00000) RY*(47)Zn  20           s(  0.01%)p 2.99(  0.04%)d13.39(  0.16%)
                                                  f99.99( 99.79%)g 0.00(  0.00%)
   576. (0.00000) RY*(48)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.02%)
                                                  f99.99( 99.98%)g 0.00(  0.00%)
   577. (0.00000) RY*(49)Zn  20           s( 99.96%)p 0.00(  0.01%)d 0.00(  0.02%)
                                                  f 0.00(  0.01%)g 0.00(  0.00%)
   578. (0.00000) RY*(50)Zn  20           s(  0.04%)p15.65(  0.61%)d19.41(  0.76%)
                                                  f99.99( 98.59%)g 0.00(  0.00%)
   579. (0.00000) RY*(51)Zn  20           s(  0.00%)p 0.00(  0.01%)d 1.00(  0.03%)
                                                  f99.99( 99.96%)g 0.00(  0.00%)
   580. (0.00000) RY*(52)Zn  20           s(  0.70%)p 1.23(  0.86%)d24.61( 17.13%)
                                                  f99.99( 81.31%)g 0.00(  0.00%)
   581. (0.00000) RY*(53)Zn  20           s(  0.01%)p 4.83(  0.05%)d45.67(  0.48%)
                                                  f99.99( 99.46%)g 0.00(  0.00%)
   582. (0.00000) RY*(54)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.02%)
                                                  f99.99( 99.97%)g 0.00(  0.00%)
   583. (0.00000) RY*(55)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f 0.28(  0.00%)g99.99( 99.98%)
   584. (0.00000) RY*(56)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   585. (0.00000) RY*(57)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f 0.58(  0.01%)g99.99( 99.97%)
   586. (0.00000) RY*(58)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.01%)g 1.00( 99.99%)
   587. (0.00000) RY*(59)Zn  20           s(  0.00%)p 0.00(  0.01%)d 1.00(  0.03%)
                                                  f 0.96(  0.03%)g99.99( 99.93%)
   588. (0.00000) RY*(60)Zn  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f 0.18(  0.00%)g99.99( 99.98%)
   589. (0.00000) RY*(61)Zn  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.01%)g 1.00( 99.98%)
   590. (0.00000) RY*(62)Zn  20           s(  0.01%)p 0.00(  0.00%)d 1.00(  0.02%)
                                                  f 0.83(  0.02%)g99.99( 99.95%)
   591. (0.00000) RY*(63)Zn  20           s(  0.01%)p 1.00(  0.03%)d 1.62(  0.04%)
                                                  f 4.09(  0.10%)g99.99( 99.82%)
   592. (0.02927) BD*( 1) C   1 - O   2  
                ( 66.55%)   0.8158* C   1 s( 30.34%)p 2.29( 69.50%)d 0.00(  0.15%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.5496 -0.0362 -0.0015 -0.0028
                                           -0.0193 -0.0118 -0.0011  0.0009  0.8137
                                           -0.0353 -0.0077  0.0034 -0.1759  0.0083
                                            0.0009 -0.0004  0.0083  0.0041  0.0002
                                           -0.0014  0.0044 -0.0013  0.0011 -0.0111
                                           -0.0017  0.0289 -0.0134 -0.0046  0.0038
                                           -0.0139 -0.0019  0.0050 -0.0013 -0.0061
                                            0.0050 -0.0010 -0.0038 -0.0072
                ( 33.45%)  -0.5784* O   2 s( 39.82%)p 1.50( 59.84%)d 0.01(  0.32%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.6310 -0.0022 -0.0048 -0.0003
                                           -0.1376  0.0079 -0.0023  0.0015 -0.6810
                                            0.0158 -0.0041  0.0005  0.3396 -0.0094
                                            0.0043 -0.0012  0.0204 -0.0022  0.0004
                                           -0.0099  0.0015 -0.0002 -0.0323 -0.0079
                                           -0.0001 -0.0342 -0.0137 -0.0002 -0.0134
                                           -0.0089  0.0002 -0.0051 -0.0002  0.0036
                                           -0.0071  0.0016  0.0019  0.0088
   593. (0.05514) BD*( 1) C   1 - N   3  
                ( 62.33%)   0.7895* C   1 s( 31.20%)p 2.20( 68.69%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5584 -0.0109 -0.0034  0.0032
                                           -0.7044  0.0132  0.0020  0.0088 -0.4187
                                            0.0225 -0.0002  0.0041 -0.1209 -0.0035
                                           -0.0010  0.0018 -0.0258  0.0004  0.0027
                                           -0.0051  0.0023 -0.0005 -0.0027  0.0026
                                            0.0010 -0.0106  0.0031  0.0015  0.0154
                                           -0.0002 -0.0008  0.0007  0.0037  0.0030
                                           -0.0015 -0.0005  0.0026 -0.0040
                ( 37.67%)  -0.6138* N   3 s( 37.12%)p 1.69( 62.71%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6092  0.0023  0.0009  0.0003
                                            0.6599 -0.0087 -0.0047 -0.0008  0.4318
                                            0.0043 -0.0035  0.0015  0.0711 -0.0066
                                           -0.0019 -0.0008  0.0322  0.0010  0.0004
                                            0.0049  0.0023 -0.0013 -0.0005  0.0001
                                            0.0012  0.0059  0.0036 -0.0002 -0.0219
                                           -0.0019  0.0013 -0.0030 -0.0055 -0.0041
                                            0.0030 -0.0003 -0.0020  0.0064
   594. (0.36147) BD*( 2) C   1 - N   3  
                ( 78.68%)   0.8870* C   1 s(  0.13%)p99.99( 99.59%)d 1.97(  0.26%)
                                                  f 0.14(  0.02%)
                                            0.0000 -0.0341  0.0122 -0.0006 -0.0016
                                           -0.3139 -0.0125 -0.0012 -0.0031  0.2163
                                            0.0171  0.0080  0.0020  0.9216  0.0189
                                            0.0200  0.0060  0.0090 -0.0005  0.0011
                                            0.0240 -0.0255  0.0045  0.0081 -0.0214
                                            0.0025 -0.0166  0.0172 -0.0016  0.0108
                                           -0.0048  0.0027 -0.0082  0.0063 -0.0046
                                           -0.0013  0.0072 -0.0016 -0.0012
                ( 21.32%)  -0.4618* N   3 s(  0.02%)p99.99( 99.90%)d 2.15(  0.05%)
                                                  f 1.00(  0.02%)
                                            0.0001  0.0152  0.0001 -0.0011  0.0000
                                           -0.3256 -0.0022 -0.0019 -0.0016  0.3302
                                            0.0018  0.0016  0.0013  0.8854  0.0018
                                            0.0077  0.0008  0.0010  0.0007 -0.0001
                                            0.0144 -0.0014  0.0003  0.0130 -0.0025
                                            0.0005 -0.0107  0.0015 -0.0001  0.0004
                                            0.0007  0.0001 -0.0071  0.0078 -0.0070
                                            0.0004  0.0079 -0.0021 -0.0025
   595. (0.03117) BD*( 1) C   1 - C  16  
                ( 47.41%)   0.6886* C   1 s( 38.44%)p 1.60( 61.53%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                            0.0002 -0.6193 -0.0289 -0.0027  0.0005
                                           -0.6340 -0.0210  0.0025  0.0004  0.3341
                                            0.0219 -0.0034  0.0027 -0.3172 -0.0133
                                            0.0012 -0.0011 -0.0053  0.0076  0.0015
                                           -0.0027 -0.0073 -0.0016  0.0013  0.0039
                                            0.0011  0.0014 -0.0049 -0.0009  0.0048
                                            0.0030  0.0006  0.0008 -0.0007 -0.0005
                                            0.0004  0.0006 -0.0001  0.0010
                ( 52.59%)  -0.7252* C  16 s( 26.24%)p 2.80( 73.54%)d 0.01(  0.22%)
                                                  f 0.00(  0.00%)
                                           -0.0005 -0.5121 -0.0150 -0.0031 -0.0001
                                            0.6931 -0.0139  0.0012  0.0004 -0.3757
                                            0.0091 -0.0012  0.0002  0.3368 -0.0080
                                            0.0009  0.0002  0.0296  0.0005  0.0003
                                           -0.0249 -0.0020  0.0001  0.0136  0.0012
                                            0.0001 -0.0190  0.0011 -0.0003  0.0105
                                            0.0024 -0.0002  0.0002 -0.0012 -0.0012
                                            0.0024 -0.0022 -0.0012 -0.0024
   596. (0.38028) BD*( 1) O   2 -Zn  20  
                (  8.04%)   0.2835* O   2 s(  0.01%)p 1.00( 99.77%)d 0.00(  0.21%)
                                                  f 0.00(  0.01%)
                                            0.0005  0.0007  0.0078 -0.0019  0.0000
                                            0.5374  0.0107 -0.0032  0.0003 -0.4596
                                           -0.0071  0.0038 -0.0012 -0.7052  0.0109
                                           -0.0022  0.0008  0.0013 -0.0063  0.0005
                                            0.0307 -0.0045  0.0000  0.0181  0.0032
                                           -0.0004 -0.0242 -0.0014 -0.0001 -0.0136
                                           -0.0035  0.0003  0.0032 -0.0005  0.0078
                                            0.0039 -0.0006 -0.0056  0.0040
                ( 91.96%)  -0.9590*Zn  20 s( 97.38%)p 0.02(  2.28%)d 0.00(  0.32%)
                                                  f 0.00(  0.01%)g 0.00(  0.00%)
                                            0.0000  0.0000 -0.0031 -0.9865  0.0263
                                            0.0045  0.0030  0.0000  0.0000  0.0000
                                            0.0000 -0.0013 -0.0606 -0.0273 -0.0086
                                            0.0000  0.0000  0.0000  0.0013  0.1238
                                            0.0378  0.0156  0.0006 -0.0001  0.0000
                                           -0.0004 -0.0241 -0.0267  0.0053  0.0005
                                            0.0000  0.0265 -0.0106  0.0098 -0.0012
                                            0.0101 -0.0263  0.0002  0.0007 -0.0004
                                            0.0154  0.0012 -0.0001  0.0196  0.0055
                                            0.0037 -0.0022  0.0284 -0.0047  0.0049
                                           -0.0015  0.0010  0.0005 -0.0001  0.0013
                                            0.0017 -0.0002 -0.0004 -0.0043  0.0004
                                            0.0001  0.0003  0.0000  0.0060 -0.0006
                                           -0.0004  0.0001  0.0061 -0.0006  0.0007
                                           -0.0017  0.0000  0.0001  0.0001  0.0000
                                            0.0002  0.0000  0.0002  0.0000  0.0001
                                            0.0004
   597. (0.01991) BD*( 1) N   3 - C   4  
                ( 38.25%)   0.6185* N   3 s( 33.82%)p 1.95( 66.05%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5815 -0.0076  0.0016 -0.0002
                                            0.6757 -0.0063 -0.0072 -0.0004 -0.2717
                                           -0.0205  0.0023  0.0000  0.3599 -0.0020
                                           -0.0015  0.0001  0.0160  0.0007  0.0006
                                           -0.0211 -0.0020  0.0008  0.0145 -0.0005
                                           -0.0006 -0.0081 -0.0038  0.0004  0.0124
                                           -0.0019 -0.0009 -0.0064 -0.0016 -0.0002
                                            0.0054 -0.0053  0.0024 -0.0033
                ( 61.75%)  -0.7858* C   4 s( 23.87%)p 3.18( 76.02%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4870 -0.0393  0.0001  0.0003
                                           -0.6991  0.0287  0.0051  0.0065  0.2786
                                           -0.0385 -0.0008 -0.0019 -0.4375  0.0111
                                           -0.0011  0.0035  0.0037  0.0109  0.0002
                                           -0.0170 -0.0155  0.0019  0.0020  0.0085
                                            0.0000 -0.0156 -0.0037 -0.0011  0.0010
                                            0.0012  0.0012 -0.0001  0.0008 -0.0018
                                           -0.0028  0.0050  0.0003 -0.0018
   598. (0.01237) BD*( 1) N   3 - H  10  
                ( 27.66%)   0.5260* N   3 s( 28.87%)p 2.46( 71.03%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5372 -0.0067  0.0008 -0.0005
                                           -0.0075  0.0047 -0.0015  0.0003 -0.7935
                                            0.0020  0.0009  0.0012  0.2839 -0.0007
                                           -0.0007 -0.0005 -0.0018  0.0013 -0.0007
                                            0.0041 -0.0015 -0.0008 -0.0186 -0.0024
                                            0.0000 -0.0186 -0.0065 -0.0007 -0.0117
                                           -0.0014  0.0008 -0.0055  0.0015  0.0039
                                           -0.0049 -0.0015  0.0025  0.0035
                ( 72.34%)  -0.8505* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                            0.9991  0.0025 -0.0003  0.0000 -0.0035
                                           -0.0032  0.0012 -0.0380  0.0075  0.0047
                                            0.0137 -0.0041 -0.0011 -0.0002  0.0006
                                            0.0019  0.0037  0.0010
   599. (0.06350) BD*( 1) C   4 - C   5  
                ( 49.31%)   0.7022* C   4 s( 26.63%)p 2.75( 73.20%)d 0.01(  0.16%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.5161 -0.0034 -0.0010 -0.0005
                                            0.5569 -0.0066 -0.0003  0.0011 -0.3560
                                           -0.0011 -0.0012 -0.0002 -0.5432 -0.0027
                                           -0.0024 -0.0027  0.0206 -0.0025  0.0007
                                            0.0296  0.0005 -0.0007 -0.0164 -0.0022
                                            0.0009 -0.0054 -0.0004  0.0006  0.0001
                                           -0.0035  0.0012  0.0000  0.0008  0.0001
                                           -0.0027  0.0026 -0.0017  0.0025
                ( 50.69%)  -0.7119* C   5 s( 34.81%)p 1.87( 65.16%)d 0.00(  0.04%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.5890 -0.0337 -0.0026 -0.0012
                                           -0.5533 -0.0189  0.0042  0.0018  0.3924
                                            0.0143 -0.0013  0.0004  0.4366  0.0143
                                           -0.0059 -0.0009 -0.0053  0.0091  0.0006
                                           -0.0071  0.0097  0.0010 -0.0016 -0.0075
                                           -0.0004 -0.0033 -0.0024 -0.0003  0.0018
                                            0.0041 -0.0011 -0.0015  0.0003  0.0003
                                           -0.0004 -0.0013  0.0010  0.0009
   600. (0.01478) BD*( 1) C   4 - H   8  
                ( 38.26%)   0.6185* C   4 s( 23.75%)p 3.21( 76.13%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.4871 -0.0165 -0.0008 -0.0005
                                            0.2624  0.0093  0.0005  0.0002  0.5938
                                            0.0244  0.0003  0.0019 -0.5822  0.0133
                                           -0.0048 -0.0011  0.0086  0.0061 -0.0014
                                           -0.0062 -0.0025 -0.0004 -0.0230 -0.0047
                                            0.0003 -0.0169  0.0001  0.0002 -0.0075
                                            0.0045  0.0017  0.0008  0.0000 -0.0001
                                            0.0036 -0.0056  0.0000 -0.0006
                ( 61.74%)  -0.7858* H   8 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                            0.9996  0.0013  0.0002  0.0002  0.0044
                                            0.0001 -0.0026  0.0251 -0.0054 -0.0024
                                           -0.0008  0.0124  0.0009 -0.0004  0.0009
                                            0.0010 -0.0001  0.0006
   601. (0.01097) BD*( 1) C   4 - H   9  
                ( 37.25%)   0.6104* C   4 s( 25.81%)p 2.87( 74.10%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5080 -0.0087  0.0000  0.0000
                                           -0.3585 -0.0187  0.0010  0.0023 -0.6636
                                           -0.0140 -0.0001 -0.0022 -0.4142  0.0050
                                            0.0002  0.0020  0.0187  0.0025  0.0006
                                            0.0120  0.0004  0.0001  0.0150  0.0025
                                            0.0016 -0.0046 -0.0060 -0.0004 -0.0068
                                           -0.0014  0.0018  0.0008  0.0002  0.0029
                                            0.0045 -0.0056  0.0030  0.0007
                ( 62.75%)  -0.7921* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0011  0.0001  0.0002 -0.0115
                                            0.0023  0.0017 -0.0144  0.0076  0.0017
                                           -0.0032  0.0096 -0.0005 -0.0014  0.0008
                                           -0.0015  0.0009  0.0015
   602. (0.01980) BD*( 1) C   5 - O   6  
                ( 64.07%)   0.8004* C   5 s( 31.84%)p 2.14( 68.05%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5631  0.0350  0.0010  0.0024
                                           -0.2366  0.0083  0.0013 -0.0016 -0.5663
                                            0.0228  0.0025 -0.0027 -0.5493  0.0372
                                            0.0075 -0.0003  0.0074 -0.0049 -0.0022
                                            0.0100 -0.0032 -0.0025  0.0138 -0.0198
                                           -0.0025 -0.0135  0.0016  0.0011  0.0067
                                           -0.0044 -0.0008  0.0023 -0.0038 -0.0061
                                            0.0038 -0.0072  0.0041 -0.0013
                ( 35.93%)  -0.5994* O   6 s( 35.21%)p 1.83( 64.31%)d 0.01(  0.47%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5933  0.0081  0.0053  0.0001
                                            0.2309 -0.0046  0.0008  0.0000  0.4466
                                           -0.0092  0.0019 -0.0008  0.6245 -0.0127
                                            0.0051 -0.0024 -0.0184 -0.0058  0.0002
                                           -0.0246 -0.0050 -0.0001 -0.0504 -0.0113
                                            0.0003  0.0135  0.0034  0.0001 -0.0281
                                           -0.0018 -0.0003 -0.0005  0.0040  0.0071
                                           -0.0052  0.0071 -0.0038 -0.0009
   603. (0.38955) BD*( 2) C   5 - O   6  
                ( 73.97%)   0.8601* C   5 s(  0.53%)p99.99( 99.11%)d 0.63(  0.34%)
                                                  f 0.04(  0.02%)
                                           -0.0003 -0.0714  0.0151 -0.0006  0.0019
                                            0.0459  0.0153 -0.0005  0.0026  0.7197
                                            0.0317  0.0050  0.0106 -0.6852  0.0118
                                           -0.0013 -0.0026  0.0057  0.0120  0.0018
                                            0.0013 -0.0009 -0.0014 -0.0130 -0.0062
                                           -0.0013  0.0113 -0.0165  0.0017  0.0506
                                            0.0016  0.0026 -0.0087 -0.0038 -0.0077
                                           -0.0068 -0.0012 -0.0015  0.0015
                ( 26.03%)  -0.5102* O   6 s(  0.03%)p99.99( 99.51%)d16.38(  0.45%)
                                                  f 0.38(  0.01%)
                                            0.0003 -0.0142 -0.0070  0.0051  0.0001
                                            0.1662  0.0092  0.0018  0.0003  0.7628
                                           -0.0045  0.0009 -0.0007 -0.6208  0.0027
                                           -0.0029  0.0007 -0.0056 -0.0035  0.0002
                                           -0.0056  0.0037 -0.0004 -0.0290  0.0044
                                           -0.0005  0.0218  0.0014  0.0000  0.0556
                                           -0.0013  0.0002 -0.0066 -0.0032 -0.0036
                                           -0.0027  0.0008 -0.0048 -0.0023
   604. (0.06196) BD*( 1) C   5 - N   7  
                ( 61.85%)   0.7864* C   5 s( 32.87%)p 2.04( 67.03%)d 0.00(  0.09%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5732 -0.0120 -0.0031  0.0008
                                           -0.7958  0.0288  0.0019  0.0105 -0.0637
                                            0.0092  0.0021 -0.0002 -0.1787  0.0033
                                           -0.0007 -0.0018 -0.0096 -0.0033  0.0016
                                           -0.0126  0.0008  0.0015 -0.0007  0.0000
                                           -0.0015 -0.0214  0.0048  0.0018  0.0120
                                            0.0002 -0.0016  0.0020  0.0021 -0.0008
                                           -0.0033 -0.0024 -0.0027 -0.0032
                ( 38.15%)  -0.6177* N   7 s( 36.45%)p 1.74( 63.35%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6038  0.0009 -0.0012  0.0001
                                            0.7647 -0.0050 -0.0061 -0.0008  0.1788
                                            0.0026  0.0007  0.0016  0.1290 -0.0006
                                           -0.0009  0.0015  0.0175 -0.0015  0.0004
                                            0.0132  0.0007  0.0002  0.0063  0.0021
                                           -0.0023  0.0319  0.0043 -0.0012 -0.0176
                                           -0.0018  0.0003 -0.0030 -0.0044 -0.0013
                                            0.0037  0.0050  0.0060  0.0024
   605. (0.01458) BD*( 1) N   7 - H  11  
                ( 28.22%)   0.5312* N   7 s( 28.15%)p 2.55( 71.71%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5305 -0.0068  0.0009 -0.0005
                                           -0.1854  0.0137 -0.0019  0.0003 -0.5538
                                           -0.0004  0.0011  0.0009 -0.6131 -0.0020
                                            0.0027  0.0019 -0.0007  0.0037  0.0001
                                            0.0027  0.0045 -0.0005  0.0284  0.0032
                                           -0.0003 -0.0063 -0.0024 -0.0011  0.0188
                                            0.0008  0.0005  0.0036 -0.0025 -0.0071
                                            0.0023 -0.0035  0.0008 -0.0024
                ( 71.78%)  -0.8472* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                            0.9992  0.0026 -0.0004 -0.0001 -0.0054
                                            0.0005  0.0026 -0.0211  0.0044  0.0028
                                           -0.0321  0.0062  0.0036 -0.0019 -0.0020
                                           -0.0023  0.0019 -0.0020
   606. (0.01108) BD*( 1) N   7 - C  12  
                ( 34.88%)   0.5906* N   7 s( 34.73%)p 1.88( 65.18%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5892  0.0095  0.0002  0.0003
                                           -0.6154  0.0158  0.0031 -0.0016  0.4007
                                            0.0106 -0.0050  0.0009  0.3347  0.0137
                                           -0.0022  0.0014 -0.0161 -0.0031  0.0004
                                           -0.0047 -0.0042  0.0000  0.0191 -0.0014
                                           -0.0012  0.0034  0.0004 -0.0004 -0.0098
                                            0.0007  0.0003 -0.0040  0.0015  0.0005
                                            0.0004 -0.0050 -0.0007  0.0053
                ( 65.12%)  -0.8070* C  12 s( 22.22%)p 3.49( 77.59%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4696  0.0415  0.0015 -0.0002
                                            0.6618 -0.0282  0.0029 -0.0059 -0.4678
                                            0.0379  0.0003  0.0017 -0.3409  0.0255
                                           -0.0004  0.0022 -0.0272 -0.0093  0.0007
                                           -0.0199 -0.0078  0.0011  0.0143  0.0056
                                           -0.0008  0.0137  0.0016 -0.0012 -0.0125
                                           -0.0031  0.0007  0.0032  0.0011  0.0006
                                            0.0004  0.0003 -0.0006 -0.0029
   607. (0.00302) BD*( 1) C  12 - H  13  
                ( 37.69%)   0.6139* C  12 s( 25.59%)p 2.90( 74.26%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5059  0.0050 -0.0008 -0.0002
                                            0.7380  0.0044 -0.0002 -0.0006  0.4035
                                            0.0146 -0.0013  0.0012  0.1867  0.0106
                                           -0.0008  0.0004 -0.0279  0.0010 -0.0001
                                           -0.0144  0.0002  0.0003 -0.0117  0.0024
                                            0.0008 -0.0100  0.0028 -0.0022  0.0139
                                           -0.0018  0.0005 -0.0044 -0.0015 -0.0013
                                            0.0008  0.0016 -0.0011  0.0061
                ( 62.31%)  -0.7894* H  13 s( 99.92%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0001 -0.0002 -0.0002  0.0160
                                           -0.0086  0.0001  0.0168 -0.0006 -0.0014
                                            0.0109  0.0013 -0.0009  0.0032  0.0016
                                            0.0010  0.0010 -0.0017
   608. (0.00553) BD*( 1) C  12 - H  14  
                ( 37.59%)   0.6131* C  12 s( 26.08%)p 2.83( 73.79%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5106  0.0092  0.0005  0.0000
                                           -0.1099 -0.0175  0.0019 -0.0009 -0.0450
                                            0.0062 -0.0002  0.0008 -0.8505 -0.0074
                                           -0.0004 -0.0015  0.0007 -0.0019  0.0000
                                           -0.0137 -0.0004  0.0014 -0.0002  0.0013
                                           -0.0007 -0.0023  0.0002  0.0007 -0.0326
                                            0.0015 -0.0004 -0.0065 -0.0031  0.0004
                                           -0.0009 -0.0010  0.0002  0.0021
                ( 62.41%)  -0.7900* H  14 s( 99.93%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0005 -0.0001  0.0000 -0.0071
                                           -0.0035  0.0020  0.0010  0.0020 -0.0006
                                           -0.0228  0.0068  0.0017 -0.0001  0.0010
                                           -0.0003  0.0002  0.0035
   609. (0.00911) BD*( 1) C  12 - H  15  
                ( 38.57%)   0.6211* C  12 s( 26.26%)p 2.80( 73.58%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5124  0.0081  0.0012  0.0000
                                           -0.0116 -0.0163  0.0036 -0.0006 -0.7826
                                           -0.0033 -0.0009 -0.0013  0.3505  0.0112
                                           -0.0005  0.0021 -0.0060 -0.0011  0.0012
                                            0.0044 -0.0019 -0.0007  0.0276 -0.0016
                                           -0.0004  0.0251 -0.0024  0.0010  0.0067
                                           -0.0017  0.0007 -0.0044 -0.0005 -0.0008
                                           -0.0041  0.0003  0.0014  0.0047
                ( 61.43%)  -0.7838* H  15 s( 99.91%)p 0.00(  0.09%)d 0.00(  0.00%)
                                           -0.9996 -0.0007 -0.0001 -0.0001 -0.0097
                                           -0.0026  0.0013 -0.0218  0.0095  0.0003
                                            0.0141 -0.0025 -0.0011  0.0004 -0.0001
                                           -0.0031 -0.0028 -0.0005
   610. (0.00436) BD*( 1) C  16 - H  17  
                ( 36.46%)   0.6038* C  16 s( 24.14%)p 3.14( 75.72%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4913  0.0043  0.0010  0.0001
                                           -0.6271  0.0064  0.0011  0.0003  0.0491
                                           -0.0091 -0.0005  0.0006  0.6011  0.0141
                                            0.0012  0.0007  0.0000 -0.0007  0.0001
                                            0.0273  0.0046  0.0006  0.0053 -0.0015
                                           -0.0014 -0.0121  0.0001 -0.0011 -0.0192
                                            0.0003  0.0015 -0.0011 -0.0032 -0.0021
                                            0.0052 -0.0028 -0.0015 -0.0009
                ( 63.54%)  -0.7971* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9998 -0.0005 -0.0002 -0.0001 -0.0098
                                            0.0047  0.0017 -0.0032 -0.0021 -0.0003
                                            0.0185  0.0009 -0.0020 -0.0004 -0.0031
                                            0.0002  0.0019  0.0008
   611. (0.00441) BD*( 1) C  16 - H  18  
                ( 37.00%)   0.6083* C  16 s( 24.30%)p 3.11( 75.56%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4929  0.0041  0.0012  0.0000
                                           -0.2926  0.0107  0.0019  0.0007 -0.4706
                                           -0.0156 -0.0003  0.0004 -0.6694  0.0008
                                            0.0007 -0.0010 -0.0042 -0.0025 -0.0017
                                           -0.0097 -0.0001 -0.0011 -0.0318 -0.0009
                                            0.0001  0.0128  0.0018 -0.0016 -0.0069
                                           -0.0029 -0.0010  0.0000 -0.0041 -0.0027
                                            0.0037 -0.0037 -0.0003 -0.0017
                ( 63.00%)  -0.7937* H  18 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0005 -0.0002 -0.0001  0.0001
                                            0.0046  0.0008 -0.0181 -0.0018  0.0012
                                           -0.0139  0.0023  0.0022  0.0007  0.0018
                                            0.0026 -0.0005  0.0013
   612. (0.00283) BD*( 1) C  16 - H  19  
                ( 37.71%)   0.6141* C  16 s( 25.31%)p 2.95( 74.55%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0002  0.5030 -0.0021 -0.0005  0.0000
                                           -0.1940 -0.0202  0.0012  0.0001 -0.7953
                                           -0.0012  0.0008  0.0011  0.2736 -0.0062
                                            0.0006  0.0000  0.0231  0.0019 -0.0020
                                           -0.0042 -0.0019 -0.0001 -0.0146  0.0006
                                           -0.0015 -0.0161 -0.0020 -0.0026 -0.0187
                                            0.0017  0.0005 -0.0009  0.0024  0.0023
                                           -0.0047  0.0029  0.0019  0.0034
                ( 62.29%)  -0.7892* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0001  0.0003  0.0000 -0.0153
                                           -0.0035  0.0017 -0.0153  0.0071  0.0028
                                            0.0019 -0.0040 -0.0006 -0.0011  0.0002
                                            0.0023  0.0024  0.0017


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) C   1 - O   2   106.7   86.8   102.2   92.3   7.0     63.9  259.0  11.8
     2. BD (   1) C   1 - N   3    96.3  213.1    98.9  210.0   4.1     85.5   33.9   1.9
     3. BD (   2) C   1 - N   3    96.3  213.1   157.0  323.6  92.1     27.7  134.7  89.8
     4. BD (   1) C   1 - C  16    66.4  329.9    66.0  331.4   1.4    113.1  151.6   1.6
     5. BD (   1) O   2 -Zn  20    82.7  123.0   134.2  319.6 140.3      --     --    --
     6. BD (   1) N   3 - C   4   118.5  157.7   116.3  156.3   2.6     58.8  340.2   3.4
     8. BD (   1) C   4 - C   5    54.1  144.7    50.0  147.0   4.4    122.5  324.4   3.4
     9. BD (   1) C   4 - H   8   131.2   69.0   130.3   66.3   2.2      --     --    --
    10. BD (   1) C   4 - H   9   119.1  241.0   117.7  241.2   1.5      --     --    --
    11. BD (   1) C   5 - O   6    44.1   64.2    49.4   67.2   5.7    141.2  242.6   5.5
    12. BD (   2) C   5 - O   6    44.1   64.2    48.6  265.3  90.8     51.5  256.8  85.1
    13. BD (   1) C   5 - N   7   102.8  189.2   103.2  184.0   5.1     80.5   13.7   5.6
    14. BD (   1) N   7 - H  11   140.4  250.1   136.5  252.6   4.2      --     --    --
    15. BD (   1) N   7 - C  12    66.9  144.7    64.3  145.8   2.8    112.4  325.9   1.3
    16. BD (   1) C  12 - H  13   101.7  208.2   103.0  209.4   1.8      --     --    --
    17. BD (   1) C  12 - H  14     7.0   25.9     8.7   16.8   2.1      --     --    --
    18. BD (   1) C  12 - H  15   113.5   90.3   114.7   88.2   2.3      --     --    --
    19. BD (   1) C  16 - H  17   133.3  356.0   134.8  356.3   1.6      --     --    --
    20. BD (   1) C  16 - H  18    40.3   57.7    40.0   60.1   1.6      --     --    --
    21. BD (   1) C  16 - H  19    71.2  257.8    72.0  255.0   2.8      --     --    --
    40. LP (   1) O   2             --     --     97.3   59.3   --       --     --    --
    41. LP (   2) O   2             --     --    128.6  174.0   --       --     --    --
    42. LP (   1) O   6             --     --     40.7   77.6   --       --     --    --
    43. LP (   2) O   6             --     --     95.0  345.0   --       --     --    --
    44. LP (   1) N   7             --     --     45.2  269.2   --       --     --    --
   594. BD*(   2) C   1 - N   3    96.3  213.1   157.0  323.6  92.1     27.7  134.7  89.8
   596. BD*(   1) O   2 -Zn  20    82.7  123.0   134.2  319.6 140.3      --     --    --
   603. BD*(   2) C   5 - O   6    44.1   64.2    48.6  265.3  90.8     51.5  256.8  85.1


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        / 53. RY*(   1) C   1                    1.01    2.10    0.041
   1. BD (   1) C   1 - O   2        /444. RY*(   1) C  16                    0.63    2.22    0.033
   1. BD (   1) C   1 - O   2        /594. BD*(   2) C   1 - N   3            0.50    1.00    0.022
   1. BD (   1) C   1 - O   2        /596. BD*(   1) O   2 -Zn  20            1.20    0.85    0.032
   1. BD (   1) C   1 - O   2        /598. BD*(   1) N   3 - H  10            1.41    1.45    0.040
   2. BD (   1) C   1 - N   3        /155. RY*(   1) C   4                    1.24    2.03    0.045
   2. BD (   1) C   1 - N   3        /156. RY*(   2) C   4                    0.86    1.69    0.034
   2. BD (   1) C   1 - N   3        /444. RY*(   1) C  16                    0.83    2.03    0.037
   2. BD (   1) C   1 - N   3        /597. BD*(   1) N   3 - C   4            0.70    1.18    0.026
   3. BD (   2) C   1 - N   3        /157. RY*(   3) C   4                    0.85    2.16    0.039
   3. BD (   2) C   1 - N   3        /326. RY*(   2) H  10                    0.65    2.15    0.034
   3. BD (   2) C   1 - N   3        /592. BD*(   1) C   1 - O   2            0.96    0.82    0.025
   3. BD (   2) C   1 - N   3        /594. BD*(   2) C   1 - N   3            1.77    0.31    0.023
   3. BD (   2) C   1 - N   3        /596. BD*(   1) O   2 -Zn  20            3.22    0.16    0.022
   3. BD (   2) C   1 - N   3        /599. BD*(   1) C   4 - C   5            5.47    0.69    0.055
   3. BD (   2) C   1 - N   3        /600. BD*(   1) C   4 - H   8            1.01    0.72    0.024
   3. BD (   2) C   1 - N   3        /601. BD*(   1) C   4 - H   9            1.28    0.75    0.028
   3. BD (   2) C   1 - N   3        /610. BD*(   1) C  16 - H  17            1.22    0.80    0.028
   3. BD (   2) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.96    0.80    0.025
   4. BD (   1) C   1 - C  16        / 87. RY*(   1) O   2                    1.14    1.17    0.033
   4. BD (   1) C   1 - C  16        /122. RY*(   2) N   3                    0.96    1.87    0.038
   4. BD (   1) C   1 - C  16        /592. BD*(   1) C   1 - O   2            0.91    1.11    0.029
   4. BD (   1) C   1 - C  16        /596. BD*(   1) O   2 -Zn  20            1.64    0.45    0.027
   4. BD (   1) C   1 - C  16        /597. BD*(   1) N   3 - C   4            4.37    0.97    0.058
   5. BD (   1) O   2 -Zn  20        / 53. RY*(   1) C   1                    1.46    1.41    0.043
   5. BD (   1) O   2 -Zn  20        / 55. RY*(   3) C   1                    3.56    2.14    0.083
   5. BD (   1) O   2 -Zn  20        /592. BD*(   1) C   1 - O   2            2.59    0.82    0.044
   5. BD (   1) O   2 -Zn  20        /593. BD*(   1) C   1 - N   3            0.86    0.81    0.025
   5. BD (   1) O   2 -Zn  20        /594. BD*(   2) C   1 - N   3           65.30    0.31    0.130
   5. BD (   1) O   2 -Zn  20        /595. BD*(   1) C   1 - C  16            0.98    0.73    0.025
   5. BD (   1) O   2 -Zn  20        /596. BD*(   1) O   2 -Zn  20            2.39    0.16    0.018
   6. BD (   1) N   3 - C   4        / 53. RY*(   1) C   1                    1.89    1.82    0.052
   6. BD (   1) N   3 - C   4        / 57. RY*(   5) C   1                    0.61    2.49    0.035
   6. BD (   1) N   3 - C   4        /189. RY*(   1) C   5                    0.53    1.85    0.028
   6. BD (   1) N   3 - C   4        /593. BD*(   1) C   1 - N   3            0.76    1.22    0.027
   6. BD (   1) N   3 - C   4        /595. BD*(   1) C   1 - C  16            2.12    1.15    0.044
   6. BD (   1) N   3 - C   4        /604. BD*(   1) C   5 - N   7            1.17    1.23    0.034
   7. BD (   1) N   3 - H  10        / 56. RY*(   4) C   1                    2.15    2.15    0.061
   7. BD (   1) N   3 - H  10        /155. RY*(   1) C   4                    1.24    1.85    0.043
   7. BD (   1) N   3 - H  10        /592. BD*(   1) C   1 - O   2            5.26    1.14    0.069
   7. BD (   1) N   3 - H  10        /600. BD*(   1) C   4 - H   8            1.01    1.04    0.029
   7. BD (   1) N   3 - H  10        /601. BD*(   1) C   4 - H   9            0.61    1.07    0.023
   8. BD (   1) C   4 - C   5        /121. RY*(   1) N   3                    1.03    1.60    0.036
   8. BD (   1) C   4 - C   5        /223. RY*(   1) O   6                    1.17    1.45    0.037
   8. BD (   1) C   4 - C   5        /258. RY*(   2) N   7                    1.24    1.85    0.043
   8. BD (   1) C   4 - C   5        /593. BD*(   1) C   1 - N   3            0.69    1.11    0.025
   8. BD (   1) C   4 - C   5        /594. BD*(   2) C   1 - N   3            0.84    0.61    0.022
   8. BD (   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            4.15    0.99    0.057
   9. BD (   1) C   4 - H   8        /598. BD*(   1) N   3 - H  10            2.72    0.94    0.045
   9. BD (   1) C   4 - H   8        /603. BD*(   2) C   5 - O   6            7.37    0.50    0.059
  10. BD (   1) C   4 - H   9        /593. BD*(   1) C   1 - N   3            2.92    0.98    0.048
  10. BD (   1) C   4 - H   9        /594. BD*(   2) C   1 - N   3            1.03    0.49    0.022
  10. BD (   1) C   4 - H   9        /602. BD*(   1) C   5 - O   6            4.83    1.01    0.063
  11. BD (   1) C   5 - O   6        /155. RY*(   1) C   4                    0.72    2.18    0.035
  11. BD (   1) C   5 - O   6        /189. RY*(   1) C   5                    1.36    2.08    0.048
  11. BD (   1) C   5 - O   6        /599. BD*(   1) C   4 - C   5            0.50    1.34    0.024
  11. BD (   1) C   5 - O   6        /604. BD*(   1) C   5 - N   7            0.76    1.47    0.030
  11. BD (   1) C   5 - O   6        /605. BD*(   1) N   7 - H  11            1.42    1.41    0.040
  12. BD (   2) C   5 - O   6        / 44. LP (   1) N   7                   11.30    0.12    0.059
  12. BD (   2) C   5 - O   6        /257. RY*(   1) N   7                    0.92    1.22    0.031
  12. BD (   2) C   5 - O   6        /596. BD*(   1) O   2 -Zn  20            4.17    0.19    0.027
  12. BD (   2) C   5 - O   6        /600. BD*(   1) C   4 - H   8            0.86    0.76    0.023
  12. BD (   2) C   5 - O   6        /603. BD*(   2) C   5 - O   6            0.67    0.35    0.015
  13. BD (   1) C   5 - N   7        / 44. LP (   1) N   7                    0.75    0.60    0.037
  13. BD (   1) C   5 - N   7        /155. RY*(   1) C   4                    0.79    2.04    0.036
  13. BD (   1) C   5 - N   7        /359. RY*(   1) C  12                    0.67    2.10    0.034
  13. BD (   1) C   5 - N   7        /361. RY*(   3) C  12                    1.13    2.10    0.044
  13. BD (   1) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.70    1.19    0.026
  13. BD (   1) C   5 - N   7        /602. BD*(   1) C   5 - O   6            0.70    1.34    0.028
  13. BD (   1) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.55    1.20    0.023
  14. BD (   1) N   7 - H  11        /190. RY*(   2) C   5                    1.46    2.38    0.053
  14. BD (   1) N   7 - H  11        /191. RY*(   3) C   5                    0.69    2.66    0.038
  14. BD (   1) N   7 - H  11        /359. RY*(   1) C  12                    0.99    1.91    0.039
  14. BD (   1) N   7 - H  11        /602. BD*(   1) C   5 - O   6            6.17    1.15    0.075
  14. BD (   1) N   7 - H  11        /607. BD*(   1) C  12 - H  13            0.62    1.12    0.024
  15. BD (   1) N   7 - C  12        /189. RY*(   1) C   5                    1.53    1.82    0.047
  15. BD (   1) N   7 - C  12        /193. RY*(   5) C   5                    0.93    2.50    0.043
  15. BD (   1) N   7 - C  12        /599. BD*(   1) C   4 - C   5            2.68    1.07    0.049
  15. BD (   1) N   7 - C  12        /604. BD*(   1) C   5 - N   7            0.99    1.20    0.031
  16. BD (   1) C  12 - H  13        /604. BD*(   1) C   5 - N   7            3.84    0.94    0.054
  16. BD (   1) C  12 - H  13        /605. BD*(   1) N   7 - H  11            0.50    0.88    0.019
  17. BD (   1) C  12 - H  14        / 44. LP (   1) N   7                    2.11    0.21    0.037
  17. BD (   1) C  12 - H  14        /605. BD*(   1) N   7 - H  11            2.29    0.88    0.040
  18. BD (   1) C  12 - H  15        / 44. LP (   1) N   7                    5.39    0.22    0.059
  18. BD (   1) C  12 - H  15        /257. RY*(   1) N   7                    0.55    1.32    0.024
  19. BD (   1) C  16 - H  17        /593. BD*(   1) C   1 - N   3            1.32    0.92    0.031
  19. BD (   1) C  16 - H  17        /594. BD*(   2) C   1 - N   3            7.34    0.43    0.054
  20. BD (   1) C  16 - H  18        /593. BD*(   1) C   1 - N   3            2.25    0.93    0.041
  20. BD (   1) C  16 - H  18        /594. BD*(   2) C   1 - N   3            4.78    0.43    0.044
  21. BD (   1) C  16 - H  19        /592. BD*(   1) C   1 - O   2            6.01    0.95    0.068
  21. BD (   1) C  16 - H  19        /593. BD*(   1) C   1 - N   3            0.66    0.94    0.022
  22. CR (   1) C   1                /124. RY*(   4) N   3                    0.61   11.64    0.075
  22. CR (   1) C   1                /445. RY*(   2) C  16                    0.55   11.90    0.072
  22. CR (   1) C   1                /597. BD*(   1) N   3 - C   4            1.15   10.51    0.098
  23. CR (   1) O   2                / 53. RY*(   1) C   1                    5.32   19.99    0.292
  24. CR (   1) N   3                / 53. RY*(   1) C   1                    0.62   15.26    0.087
  24. CR (   1) N   3                / 56. RY*(   4) C   1                    2.12   15.68    0.163
  24. CR (   1) N   3                / 57. RY*(   5) C   1                    0.57   15.92    0.085
  24. CR (   1) N   3                /156. RY*(   2) C   4                    0.95   15.04    0.106
  24. CR (   1) N   3                /327. RY*(   3) H  10                    0.84   16.26    0.105
  25. CR (   1) C   4                /190. RY*(   2) C   5                    0.65   11.81    0.078
  25. CR (   1) C   4                /593. BD*(   1) C   1 - N   3            0.71   10.55    0.079
  25. CR (   1) C   4                /602. BD*(   1) C   5 - O   6            0.51   10.58    0.066
  26. CR (   1) C   5                /606. BD*(   1) N   7 - C  12            1.08   10.51    0.095
  27. CR (   1) O   6                /189. RY*(   1) C   5                    5.19   19.97    0.288
  28. CR (   1) N   7                /189. RY*(   1) C   5                    0.64   15.28    0.088
  28. CR (   1) N   7                /190. RY*(   2) C   5                    2.26   15.91    0.170
  28. CR (   1) N   7                /193. RY*(   5) C   5                    0.59   15.96    0.086
  28. CR (   1) N   7                /344. RY*(   3) H  11                    0.76   15.90    0.098
  28. CR (   1) N   7                /361. RY*(   3) C  12                    1.24   15.44    0.123
  28. CR (   1) N   7                /602. BD*(   1) C   5 - O   6            0.68   14.68    0.089
  29. CR (   1) C  12                /394. RY*(   2) H  13                    0.63   11.78    0.077
  29. CR (   1) C  12                /410. RY*(   1) H  14                    0.53   11.10    0.068
  29. CR (   1) C  12                /604. BD*(   1) C   5 - N   7            0.70   10.50    0.078
  29. CR (   1) C  12                /606. BD*(   1) N   7 - C  12            0.71   10.36    0.077
  30. CR (   1) C  16                / 56. RY*(   4) C   1                    0.96   11.48    0.094
  30. CR (   1) C  16                /478. RY*(   1) H  17                    0.76   11.33    0.083
  30. CR (   1) C  16                /495. RY*(   1) H  18                    0.70   11.31    0.079
  30. CR (   1) C  16                /592. BD*(   1) C   1 - O   2            0.70   10.47    0.077
  40. LP (   1) O   2                / 50. LP*(   6)Zn  20                    1.66    1.01    0.037
  40. LP (   1) O   2                / 51. LP*(   7)Zn  20                    0.52    0.84    0.019
  40. LP (   1) O   2                / 53. RY*(   1) C   1                   11.03    1.77    0.125
  40. LP (   1) O   2                /593. BD*(   1) C   1 - N   3            5.17    1.16    0.070
  40. LP (   1) O   2                /594. BD*(   2) C   1 - N   3            0.65    0.67    0.020
  40. LP (   1) O   2                /596. BD*(   1) O   2 -Zn  20            4.12    0.52    0.045
  41. LP (   2) O   2                / 51. LP*(   7)Zn  20                    1.19    0.49    0.023
  41. LP (   2) O   2                / 53. RY*(   1) C   1                    1.34    1.43    0.041
  41. LP (   2) O   2                / 54. RY*(   2) C   1                    3.78    2.36    0.088
  41. LP (   2) O   2                /593. BD*(   1) C   1 - N   3            9.88    0.82    0.083
  41. LP (   2) O   2                /594. BD*(   2) C   1 - N   3            8.75    0.32    0.050
  41. LP (   2) O   2                /595. BD*(   1) C   1 - C  16           11.86    0.75    0.088
  41. LP (   2) O   2                /596. BD*(   1) O   2 -Zn  20            9.43    0.18    0.038
  42. LP (   1) O   6                / 52. LP*(   8)Zn  20                    1.24    0.87    0.029
  42. LP (   1) O   6                /189. RY*(   1) C   5                   13.69    1.82    0.141
  42. LP (   1) O   6                /596. BD*(   1) O   2 -Zn  20            0.87    0.55    0.022
  42. LP (   1) O   6                /599. BD*(   1) C   4 - C   5            3.05    1.08    0.052
  42. LP (   1) O   6                /604. BD*(   1) C   5 - N   7            0.64    1.21    0.025
  43. LP (   2) O   6                / 52. LP*(   8)Zn  20                    0.57    0.42    0.014
  43. LP (   2) O   6                /189. RY*(   1) C   5                    1.09    1.37    0.036
  43. LP (   2) O   6                /190. RY*(   2) C   5                    1.82    2.00    0.056
  43. LP (   2) O   6                /191. RY*(   3) C   5                    1.77    2.28    0.059
  43. LP (   2) O   6                /596. BD*(   1) O   2 -Zn  20            3.14    0.10    0.017
  43. LP (   2) O   6                /599. BD*(   1) C   4 - C   5           13.48    0.63    0.084
  43. LP (   2) O   6                /603. BD*(   2) C   5 - O   6            0.98    0.26    0.015
  43. LP (   2) O   6                /604. BD*(   1) C   5 - N   7           20.35    0.76    0.113
  44. LP (   1) N   7                /192. RY*(   4) C   5                    0.95    2.16    0.047
  44. LP (   1) N   7                /196. RY*(   8) C   5                    0.52    2.07    0.034
  44. LP (   1) N   7                /343. RY*(   2) H  11                    0.69    1.98    0.038
  44. LP (   1) N   7                /360. RY*(   2) C  12                    1.28    1.51    0.045
  44. LP (   1) N   7                /596. BD*(   1) O   2 -Zn  20            0.64    0.07    0.006
  44. LP (   1) N   7                /603. BD*(   2) C   5 - O   6           85.27    0.23    0.130
  44. LP (   1) N   7                /604. BD*(   1) C   5 - N   7            1.31    0.73    0.031
  44. LP (   1) N   7                /605. BD*(   1) N   7 - H  11            0.72    0.67    0.023
  44. LP (   1) N   7                /608. BD*(   1) C  12 - H  14            2.53    0.71    0.044
  44. LP (   1) N   7                /609. BD*(   1) C  12 - H  15            4.41    0.69    0.057
 594. BD*(   2) C   1 - N   3        / 55. RY*(   3) C   1                    0.60    1.83    0.069
 594. BD*(   2) C   1 - N   3        / 60. RY*(   8) C   1                    0.98    1.31    0.075
 594. BD*(   2) C   1 - N   3        / 89. RY*(   3) O   2                    0.59    0.72    0.043
 594. BD*(   2) C   1 - N   3        /599. BD*(   1) C   4 - C   5            0.80    0.39    0.034
 594. BD*(   2) C   1 - N   3        /603. BD*(   2) C   5 - O   6            1.86    0.01    0.007
 594. BD*(   2) C   1 - N   3        /610. BD*(   1) C  16 - H  17            1.27    0.49    0.052
 594. BD*(   2) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.80    0.49    0.041
 596. BD*(   1) O   2 -Zn  20        / 50. LP*(   6)Zn  20                    7.49    0.49    0.120
 596. BD*(   1) O   2 -Zn  20        / 52. LP*(   8)Zn  20                    0.98    0.32    0.036
 596. BD*(   1) O   2 -Zn  20        /529. RY*(   1)Zn  20                    1.95    0.86    0.084
 596. BD*(   1) O   2 -Zn  20        /530. RY*(   2)Zn  20                    0.52    0.70    0.039
 596. BD*(   1) O   2 -Zn  20        /531. RY*(   3)Zn  20                    0.67    0.72    0.045
 596. BD*(   1) O   2 -Zn  20        /534. RY*(   6)Zn  20                    0.56    1.88    0.066
 596. BD*(   1) O   2 -Zn  20        /592. BD*(   1) C   1 - O   2            1.89    0.66    0.070
 596. BD*(   1) O   2 -Zn  20        /594. BD*(   2) C   1 - N   3            6.74    0.15    0.046
 596. BD*(   1) O   2 -Zn  20        /603. BD*(   2) C   5 - O   6            0.93    0.16    0.018
 603. BD*(   2) C   5 - O   6        /189. RY*(   1) C   5                    0.52    1.11    0.048
 603. BD*(   2) C   5 - O   6        /191. RY*(   3) C   5                    0.63    2.02    0.072
 603. BD*(   2) C   5 - O   6        /192. RY*(   4) C   5                    0.98    1.92    0.087
 603. BD*(   2) C   5 - O   6        /224. RY*(   2) O   6                    0.76    0.71    0.047
 603. BD*(   2) C   5 - O   6        /597. BD*(   1) N   3 - C   4            1.51    0.35    0.046
 603. BD*(   2) C   5 - O   6        /600. BD*(   1) C   4 - H   8            1.53    0.40    0.049
 603. BD*(   2) C   5 - O   6        /602. BD*(   1) C   5 - O   6            0.82    0.51    0.041


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2Zn)
     1. BD (   1) C   1 - O   2          1.99323    -1.34438  596(g),598(v),53(g),444(v)
                                                    594(g)
     2. BD (   1) C   1 - N   3          1.99052    -1.15591  155(v),156(v),444(v),597(g)
     3. BD (   2) C   1 - N   3          1.95526    -0.65539  599(v),596(v),594(g),601(v)
                                                    610(v),600(v),611(v),592(g)
                                                    157(v),326(v)
     4. BD (   1) C   1 - C  16          1.96272    -0.94293  597(v),596(v),87(v),122(v)
                                                    592(g)
     5. BD (   1) O   2 -Zn  20          1.75324    -0.65293  594(v),55(v),592(g),596(g)
                                                    53(v),595(v),593(v)
     6. BD (   1) N   3 - C   4          1.98661    -1.06830  595(v),53(v),604(v),593(g)
                                                    57(v),603(v),189(v)
     7. BD (   1) N   3 - H  10          1.98327    -0.97308  592(v),56(v),155(v),600(v)
                                                    601(v)
     8. BD (   1) C   4 - C   5          1.97824    -0.95394  606(v),258(v),223(v),121(v)
                                                    594(v),593(v)
     9. BD (   1) C   4 - H   8          1.96080    -0.82963  603(v),598(v),594(v)
    10. BD (   1) C   4 - H   9          1.97498    -0.83141  602(v),593(v),594(v)
    11. BD (   1) C   5 - O   6          1.99342    -1.30311  605(v),189(g),604(g),155(v)
                                                    599(g)
    12. BD (   2) C   5 - O   6          1.88351    -0.68691  44(v),596(r),257(v),600(v)
                                                    603(g)
    13. BD (   1) C   5 - N   7          1.99163    -1.16387  44(g),361(v),155(v),602(g)
                                                    597(v),359(v),606(g)
    14. BD (   1) N   7 - H  11          1.98299    -0.97212  602(v),190(v),359(v),191(v)
                                                    607(v)
    15. BD (   1) N   7 - C  12          1.99016    -1.03596  599(v),189(v),604(g),193(v)
    16. BD (   1) C  12 - H  13          1.98610    -0.77826  604(v)
    17. BD (   1) C  12 - H  14          1.97963    -0.77844  44(v),605(v)
    18. BD (   1) C  12 - H  15          1.96409    -0.78470  44(v),257(v)
    19. BD (   1) C  16 - H  17          1.95723    -0.77212  594(v),593(v)
    20. BD (   1) C  16 - H  18          1.96530    -0.77424  594(v),593(v)
    21. BD (   1) C  16 - H  19          1.97390    -0.78262  592(v),593(v)
    22. CR (   1) C   1                  1.99936   -10.48550  597(v),124(v),445(v)
    23. CR (   1) O   2                  1.99968   -19.23144  53(v)
    24. CR (   1) N   3                  1.99928   -14.50052  56(v),156(v),327(v),53(v)
                                                    57(v)
    25. CR (   1) C   4                  1.99913   -10.39585  593(v),190(v),602(v)
    26. CR (   1) C   5                  1.99930   -10.47321  606(v)
    27. CR (   1) O   6                  1.99977   -19.19370  189(v)
    28. CR (   1) N   7                  1.99928   -14.50267  190(v),361(v),44(g),344(v)
                                                    602(v),189(v),193(v)
    29. CR (   1) C  12                  1.99927   -10.33208  604(v),606(g),394(v),410(v)
    30. CR (   1) C  16                  1.99918   -10.30354  56(v),478(v),592(v),495(v)
    31. CR (   1)Zn  20                  2.00000  -347.27757   
    32. CR (   2)Zn  20                  2.00000   -41.58953   
    33. CR (   3)Zn  20                  1.99986    -6.68334   
    34. CR (   4)Zn  20                  2.00000   -37.55425   
    35. CR (   5)Zn  20                  1.99995    -3.72508   
    36. CR (   6)Zn  20                  2.00000   -37.55362   
    37. CR (   7)Zn  20                  1.99986    -3.72326   
    38. CR (   8)Zn  20                  2.00000   -37.55498   
    39. CR (   9)Zn  20                  1.99999    -3.72706   
    40. LP (   1) O   2                  1.96678    -1.01152  53(v),593(v),596(g),50(v)
                                                    594(v),51(v)
    41. LP (   2) O   2                  1.80858    -0.67057  595(v),593(v),596(g),594(v)
                                                    54(v),53(v),51(v)
    42. LP (   1) O   6                  1.97507    -1.04352  189(v),599(v),52(r),596(r)
                                                    604(v)
    43. LP (   2) O   6                  1.87636    -0.59310  604(v),599(v),596(r),190(v)
                                                    191(v),189(v),603(g),52(r)
    44. LP (   1) N   7                  1.49052    -0.56546  603(v),609(v),608(v),360(v)
                                                    604(g),192(v),605(g),343(v)
                                                    196(v),596(r)
    45. LP (   1)Zn  20                  1.99998    -0.93675   
    46. LP (   2)Zn  20                  1.99993    -0.93647   
    47. LP (   3)Zn  20                  1.99989    -0.93466   
    48. LP (   4)Zn  20                  1.99982    -0.93408   
    49. LP (   5)Zn  20                  1.99916    -0.93250   
    50. LP*(   6)Zn  20                  0.02827    -0.00337   
    51. LP*(   7)Zn  20                  0.00899    -0.17588   
    52. LP*(   8)Zn  20                  0.00667    -0.17232   
    53. RY*(   1) C   1                  0.01187     0.75465   
    54. RY*(   2) C   1                  0.00601     1.68695   
    55. RY*(   3) C   1                  0.00515     1.48655   
    56. RY*(   4) C   1                  0.00374     1.17550   
    57. RY*(   5) C   1                  0.00121     1.42263   
    58. RY*(   6) C   1                  0.00095     1.72684   
    59. RY*(   7) C   1                  0.00047     1.68395   
    60. RY*(   8) C   1                  0.00028     0.96484   
    61. RY*(   9) C   1                  0.00021     2.40553   
    62. RY*(  10) C   1                  0.00014     2.33149   
    63. RY*(  11) C   1                  0.00007     1.57398   
    64. RY*(  12) C   1                  0.00005     3.18851   
    65. RY*(  13) C   1                  0.00003     2.61908   
    66. RY*(  14) C   1                  0.00001     2.54008   
    67. RY*(  15) C   1                  0.00002     2.42467   
    68. RY*(  16) C   1                  0.00002     2.41753   
    69. RY*(  17) C   1                  0.00000     9.84386   
    70. RY*(  18) C   1                  0.00000     6.99256   
    71. RY*(  19) C   1                  0.00000     0.85498   
    72. RY*(  20) C   1                  0.00000     1.64418   
    73. RY*(  21) C   1                  0.00000     6.90626   
    74. RY*(  22) C   1                  0.00000     3.15994   
    75. RY*(  23) C   1                  0.00000     7.13415   
    76. RY*(  24) C   1                  0.00000     6.98364   
    77. RY*(  25) C   1                  0.00000     5.09922   
    78. RY*(  26) C   1                  0.00001     3.13986   
    79. RY*(  27) C   1                  0.00000     6.80554   
    80. RY*(  28) C   1                  0.00000     3.11228   
    81. RY*(  29) C   1                  0.00000     3.22610   
    82. RY*(  30) C   1                  0.00000     3.19844   
    83. RY*(  31) C   1                  0.00000     3.56691   
    84. RY*(  32) C   1                  0.00000     3.40720   
    85. RY*(  33) C   1                  0.00000     3.72895   
    86. RY*(  34) C   1                  0.00000     3.66213   
    87. RY*(   1) O   2                  0.00406     0.22589   
    88. RY*(   2) O   2                  0.00271     0.34696   
    89. RY*(   3) O   2                  0.00098     0.37834   
    90. RY*(   4) O   2                  0.00051     0.90697   
    91. RY*(   5) O   2                  0.00025     1.28370   
    92. RY*(   6) O   2                  0.00021     1.33152   
    93. RY*(   7) O   2                  0.00016     1.70095   
    94. RY*(   8) O   2                  0.00006     1.86127   
    95. RY*(   9) O   2                  0.00007     1.26978   
    96. RY*(  10) O   2                  0.00005     4.28181   
    97. RY*(  11) O   2                  0.00003     1.77091   
    98. RY*(  12) O   2                  0.00002     3.87864   
    99. RY*(  13) O   2                  0.00001     1.45794   
   100. RY*(  14) O   2                  0.00000     4.71263   
   101. RY*(  15) O   2                  0.00000    14.12493   
   102. RY*(  16) O   2                  0.00001     2.11496   
   103. RY*(  17) O   2                  0.00000     3.36636   
   104. RY*(  18) O   2                  0.00000    13.92181   
   105. RY*(  19) O   2                  0.00001     1.14733   
   106. RY*(  20) O   2                  0.00000     2.91776   
   107. RY*(  21) O   2                  0.00000    13.93313   
   108. RY*(  22) O   2                  0.00000    49.14532   
   109. RY*(  23) O   2                  0.00000     3.14557   
   110. RY*(  24) O   2                  0.00000    13.79564   
   111. RY*(  25) O   2                  0.00000     4.76566   
   112. RY*(  26) O   2                  0.00000     3.24935   
   113. RY*(  27) O   2                  0.00000    13.86064   
   114. RY*(  28) O   2                  0.00000     4.92868   
   115. RY*(  29) O   2                  0.00000     4.71750   
   116. RY*(  30) O   2                  0.00000     5.11193   
   117. RY*(  31) O   2                  0.00000     4.93765   
   118. RY*(  32) O   2                  0.00000     4.82988   
   119. RY*(  33) O   2                  0.00000     5.16899   
   120. RY*(  34) O   2                  0.00000     4.92327   
   121. RY*(   1) N   3                  0.00333     0.64167   
   122. RY*(   2) N   3                  0.00229     0.92290   
   123. RY*(   3) N   3                  0.00089     0.98322   
   124. RY*(   4) N   3                  0.00063     1.15949   
   125. RY*(   5) N   3                  0.00039     1.23123   
   126. RY*(   6) N   3                  0.00022     2.30350   
   127. RY*(   7) N   3                  0.00016     2.48314   
   128. RY*(   8) N   3                  0.00011     2.11025   
   129. RY*(   9) N   3                  0.00007     2.41231   
   130. RY*(  10) N   3                  0.00004     3.83876   
   131. RY*(  11) N   3                  0.00003     2.48402   
   132. RY*(  12) N   3                  0.00004     2.67480   
   133. RY*(  13) N   3                  0.00004     3.10981   
   134. RY*(  14) N   3                  0.00000     2.18924   
   135. RY*(  15) N   3                  0.00000     9.73330   
   136. RY*(  16) N   3                  0.00001     2.44430   
   137. RY*(  17) N   3                  0.00000     0.84737   
   138. RY*(  18) N   3                  0.00000     9.89505   
   139. RY*(  19) N   3                  0.00000     4.15427   
   140. RY*(  20) N   3                  0.00000     2.51302   
   141. RY*(  21) N   3                  0.00000     9.98734   
   142. RY*(  22) N   3                  0.00000     1.82290   
   143. RY*(  23) N   3                  0.00001     1.19405   
   144. RY*(  24) N   3                  0.00000    10.19067   
   145. RY*(  25) N   3                  0.00000     3.89037   
   146. RY*(  26) N   3                  0.00000    34.43081   
   147. RY*(  27) N   3                  0.00000     9.44863   
   148. RY*(  28) N   3                  0.00000     3.72519   
   149. RY*(  29) N   3                  0.00000     3.88388   
   150. RY*(  30) N   3                  0.00000     3.88590   
   151. RY*(  31) N   3                  0.00000     3.77268   
   152. RY*(  32) N   3                  0.00000     3.85105   
   153. RY*(  33) N   3                  0.00000     4.28094   
   154. RY*(  34) N   3                  0.00000     4.14175   
   155. RY*(   1) C   4                  0.00577     0.87250   
   156. RY*(   2) C   4                  0.00199     0.53826   
   157. RY*(   3) C   4                  0.00156     1.50135   
   158. RY*(   4) C   4                  0.00124     1.10015   
   159. RY*(   5) C   4                  0.00086     1.51880   
   160. RY*(   6) C   4                  0.00056     1.19659   
   161. RY*(   7) C   4                  0.00024     1.32947   
   162. RY*(   8) C   4                  0.00018     2.14375   
   163. RY*(   9) C   4                  0.00012     2.00282   
   164. RY*(  10) C   4                  0.00007     1.95023   
   165. RY*(  11) C   4                  0.00007     2.82665   
   166. RY*(  12) C   4                  0.00004     2.37283   
   167. RY*(  13) C   4                  0.00003     2.60984   
   168. RY*(  14) C   4                  0.00002     1.79279   
   169. RY*(  15) C   4                  0.00000     6.13804   
   170. RY*(  16) C   4                  0.00000     1.96684   
   171. RY*(  17) C   4                  0.00001     0.85548   
   172. RY*(  18) C   4                  0.00000     6.47720   
   173. RY*(  19) C   4                  0.00001     1.49044   
   174. RY*(  20) C   4                  0.00001     2.62455   
   175. RY*(  21) C   4                  0.00000     6.46136   
   176. RY*(  22) C   4                  0.00000    21.23676   
   177. RY*(  23) C   4                  0.00000     3.17839   
   178. RY*(  24) C   4                  0.00000     5.26513   
   179. RY*(  25) C   4                  0.00001     2.01703   
   180. RY*(  26) C   4                  0.00000     2.47865   
   181. RY*(  27) C   4                  0.00000     6.08392   
   182. RY*(  28) C   4                  0.00000     3.40525   
   183. RY*(  29) C   4                  0.00000     3.34306   
   184. RY*(  30) C   4                  0.00000     3.43832   
   185. RY*(  31) C   4                  0.00000     3.50699   
   186. RY*(  32) C   4                  0.00000     3.60178   
   187. RY*(  33) C   4                  0.00000     3.54125   
   188. RY*(  34) C   4                  0.00000     2.90056   
   189. RY*(   1) C   5                  0.01400     0.78105   
   190. RY*(   2) C   5                  0.00598     1.40984   
   191. RY*(   3) C   5                  0.00362     1.69157   
   192. RY*(   4) C   5                  0.00308     1.59044   
   193. RY*(   5) C   5                  0.00106     1.46111   
   194. RY*(   6) C   5                  0.00086     1.57703   
   195. RY*(   7) C   5                  0.00072     1.22276   
   196. RY*(   8) C   5                  0.00034     1.50071   
   197. RY*(   9) C   5                  0.00022     1.84534   
   198. RY*(  10) C   5                  0.00015     1.63835   
   199. RY*(  11) C   5                  0.00008     1.04643   
   200. RY*(  12) C   5                  0.00007     2.38894   
   201. RY*(  13) C   5                  0.00004     6.79197   
   202. RY*(  14) C   5                  0.00002     3.65615   
   203. RY*(  15) C   5                  0.00002     2.01393   
   204. RY*(  16) C   5                  0.00003     2.44886   
   205. RY*(  17) C   5                  0.00001     0.86542   
   206. RY*(  18) C   5                  0.00000     7.28476   
   207. RY*(  19) C   5                  0.00000     1.31256   
   208. RY*(  20) C   5                  0.00000     2.67187   
   209. RY*(  21) C   5                  0.00000     6.99370   
   210. RY*(  22) C   5                  0.00000     4.98310   
   211. RY*(  23) C   5                  0.00000     6.60082   
   212. RY*(  24) C   5                  0.00000     7.04037   
   213. RY*(  25) C   5                  0.00000     7.01761   
   214. RY*(  26) C   5                  0.00000     2.43995   
   215. RY*(  27) C   5                  0.00000     6.86697   
   216. RY*(  28) C   5                  0.00000     3.34242   
   217. RY*(  29) C   5                  0.00000     3.45914   
   218. RY*(  30) C   5                  0.00000     3.39702   
   219. RY*(  31) C   5                  0.00000     3.62358   
   220. RY*(  32) C   5                  0.00000     3.96248   
   221. RY*(  33) C   5                  0.00000     3.33396   
   222. RY*(  34) C   5                  0.00000     3.52371   
   223. RY*(   1) O   6                  0.00296     0.49720   
   224. RY*(   2) O   6                  0.00127     0.37343   
   225. RY*(   3) O   6                  0.00044     0.44811   
   226. RY*(   4) O   6                  0.00021     1.37207   
   227. RY*(   5) O   6                  0.00019     1.61437   
   228. RY*(   6) O   6                  0.00012     1.38754   
   229. RY*(   7) O   6                  0.00010     1.96662   
   230. RY*(   8) O   6                  0.00007     1.73693   
   231. RY*(   9) O   6                  0.00006     1.57387   
   232. RY*(  10) O   6                  0.00005     2.16046   
   233. RY*(  11) O   6                  0.00003     3.12083   
   234. RY*(  12) O   6                  0.00000     3.18176   
   235. RY*(  13) O   6                  0.00001     1.57022   
   236. RY*(  14) O   6                  0.00000     3.35081   
   237. RY*(  15) O   6                  0.00000    14.07738   
   238. RY*(  16) O   6                  0.00000     4.32714   
   239. RY*(  17) O   6                  0.00000     3.17611   
   240. RY*(  18) O   6                  0.00000    13.98558   
   241. RY*(  19) O   6                  0.00000     5.03842   
   242. RY*(  20) O   6                  0.00000     2.43576   
   243. RY*(  21) O   6                  0.00000    13.84272   
   244. RY*(  22) O   6                  0.00000    49.34105   
   245. RY*(  23) O   6                  0.00000     3.31463   
   246. RY*(  24) O   6                  0.00000    13.92760   
   247. RY*(  25) O   6                  0.00001     1.00669   
   248. RY*(  26) O   6                  0.00000     3.06896   
   249. RY*(  27) O   6                  0.00000    14.03579   
   250. RY*(  28) O   6                  0.00000     5.05983   
   251. RY*(  29) O   6                  0.00000     4.85943   
   252. RY*(  30) O   6                  0.00000     5.22731   
   253. RY*(  31) O   6                  0.00000     5.01725   
   254. RY*(  32) O   6                  0.00000     4.85430   
   255. RY*(  33) O   6                  0.00000     4.72147   
   256. RY*(  34) O   6                  0.00000     4.84596   
   257. RY*(   1) N   7                  0.00271     0.53312   
   258. RY*(   2) N   7                  0.00266     0.89179   
   259. RY*(   3) N   7                  0.00083     1.98291   
   260. RY*(   4) N   7                  0.00057     1.47380   
   261. RY*(   5) N   7                  0.00040     1.72251   
   262. RY*(   6) N   7                  0.00020     1.95267   
   263. RY*(   7) N   7                  0.00012     2.19585   
   264. RY*(   8) N   7                  0.00009     2.20942   
   265. RY*(   9) N   7                  0.00005     3.99673   
   266. RY*(  10) N   7                  0.00005     1.59953   
   267. RY*(  11) N   7                  0.00003     2.30635   
   268. RY*(  12) N   7                  0.00000     3.81972   
   269. RY*(  13) N   7                  0.00000    34.32345   
   270. RY*(  14) N   7                  0.00001     2.56570   
   271. RY*(  15) N   7                  0.00000     9.90031   
   272. RY*(  16) N   7                  0.00000     1.33960   
   273. RY*(  17) N   7                  0.00000     0.62868   
   274. RY*(  18) N   7                  0.00000     8.96545   
   275. RY*(  19) N   7                  0.00000     4.16149   
   276. RY*(  20) N   7                  0.00000     2.53811   
   277. RY*(  21) N   7                  0.00000     9.83341   
   278. RY*(  22) N   7                  0.00000     3.52058   
   279. RY*(  23) N   7                  0.00000     2.53463   
   280. RY*(  24) N   7                  0.00000     9.34661   
   281. RY*(  25) N   7                  0.00001     0.81227   
   282. RY*(  26) N   7                  0.00000     2.50401   
   283. RY*(  27) N   7                  0.00000     9.91607   
   284. RY*(  28) N   7                  0.00000     3.84959   
   285. RY*(  29) N   7                  0.00000     4.10736   
   286. RY*(  30) N   7                  0.00000     4.02769   
   287. RY*(  31) N   7                  0.00000     3.80356   
   288. RY*(  32) N   7                  0.00000     4.24776   
   289. RY*(  33) N   7                  0.00000     3.82087   
   290. RY*(  34) N   7                  0.00000     4.02392   
   291. RY*(   1) H   8                  0.00088     1.07365   
   292. RY*(   2) H   8                  0.00045     0.50082   
   293. RY*(   3) H   8                  0.00032     0.79322   
   294. RY*(   4) H   8                  0.00022     1.69819   
   295. RY*(   5) H   8                  0.00016     2.06102   
   296. RY*(   6) H   8                  0.00008     2.07564   
   297. RY*(   7) H   8                  0.00004     2.42316   
   298. RY*(   8) H   8                  0.00001     1.42030   
   299. RY*(   9) H   8                  0.00001     1.69806   
   300. RY*(  10) H   8                  0.00000     8.21961   
   301. RY*(  11) H   8                  0.00000     8.17617   
   302. RY*(  12) H   8                  0.00000     8.15108   
   303. RY*(  13) H   8                  0.00001     3.42106   
   304. RY*(  14) H   8                  0.00001     3.44279   
   305. RY*(  15) H   8                  0.00001     3.84730   
   306. RY*(  16) H   8                  0.00001     3.73302   
   307. RY*(  17) H   8                  0.00000     3.62253   
   308. RY*(   1) H   9                  0.00062     1.03656   
   309. RY*(   2) H   9                  0.00033     0.63984   
   310. RY*(   3) H   9                  0.00020     1.08960   
   311. RY*(   4) H   9                  0.00016     1.51482   
   312. RY*(   5) H   9                  0.00011     2.59602   
   313. RY*(   6) H   9                  0.00006     2.12177   
   314. RY*(   7) H   9                  0.00002     3.73243   
   315. RY*(   8) H   9                  0.00001     0.80785   
   316. RY*(   9) H   9                  0.00002     1.76192   
   317. RY*(  10) H   9                  0.00000     7.95247   
   318. RY*(  11) H   9                  0.00000     7.83749   
   319. RY*(  12) H   9                  0.00000     7.28505   
   320. RY*(  13) H   9                  0.00000     3.56695   
   321. RY*(  14) H   9                  0.00000     3.38684   
   322. RY*(  15) H   9                  0.00000     3.47490   
   323. RY*(  16) H   9                  0.00001     3.72868   
   324. RY*(  17) H   9                  0.00000     3.44123   
   325. RY*(   1) H  10                  0.00074     0.83791   
   326. RY*(   2) H  10                  0.00063     1.49191   
   327. RY*(   3) H  10                  0.00039     1.75709   
   328. RY*(   4) H  10                  0.00026     0.70879   
   329. RY*(   5) H  10                  0.00011     1.22999   
   330. RY*(   6) H  10                  0.00006     1.91034   
   331. RY*(   7) H  10                  0.00003     3.60925   
   332. RY*(   8) H  10                  0.00003     1.91178   
   333. RY*(   9) H  10                  0.00000     8.67506   
   334. RY*(  10) H  10                  0.00000     1.65458   
   335. RY*(  11) H  10                  0.00000     7.73649   
   336. RY*(  12) H  10                  0.00000     7.68019   
   337. RY*(  13) H  10                  0.00001     3.60089   
   338. RY*(  14) H  10                  0.00000     3.13986   
   339. RY*(  15) H  10                  0.00000     3.72596   
   340. RY*(  16) H  10                  0.00001     3.73309   
   341. RY*(  17) H  10                  0.00000     3.27884   
   342. RY*(   1) H  11                  0.00074     0.81171   
   343. RY*(   2) H  11                  0.00054     1.41353   
   344. RY*(   3) H  11                  0.00044     1.39933   
   345. RY*(   4) H  11                  0.00025     1.03507   
   346. RY*(   5) H  11                  0.00012     1.38488   
   347. RY*(   6) H  11                  0.00009     1.45669   
   348. RY*(   7) H  11                  0.00003     3.72232   
   349. RY*(   8) H  11                  0.00003     1.65983   
   350. RY*(   9) H  11                  0.00000     7.99584   
   351. RY*(  10) H  11                  0.00000     1.72224   
   352. RY*(  11) H  11                  0.00000     7.88765   
   353. RY*(  12) H  11                  0.00000     8.26721   
   354. RY*(  13) H  11                  0.00000     3.43883   
   355. RY*(  14) H  11                  0.00000     3.52474   
   356. RY*(  15) H  11                  0.00000     3.77334   
   357. RY*(  16) H  11                  0.00000     3.38141   
   358. RY*(  17) H  11                  0.00000     3.69894   
   359. RY*(   1) C  12                  0.00281     0.93312   
   360. RY*(   2) C  12                  0.00156     0.94514   
   361. RY*(   3) C  12                  0.00122     0.93618   
   362. RY*(   4) C  12                  0.00015     1.30475   
   363. RY*(   5) C  12                  0.00011     1.45171   
   364. RY*(   6) C  12                  0.00006     1.20014   
   365. RY*(   7) C  12                  0.00004     1.00126   
   366. RY*(   8) C  12                  0.00001     1.21941   
   367. RY*(   9) C  12                  0.00000     1.69978   
   368. RY*(  10) C  12                  0.00000     0.54943   
   369. RY*(  11) C  12                  0.00000     1.43632   
   370. RY*(  12) C  12                  0.00000     1.78641   
   371. RY*(  13) C  12                  0.00001     1.19459   
   372. RY*(  14) C  12                  0.00001     2.24953   
   373. RY*(  15) C  12                  0.00000     6.31250   
   374. RY*(  16) C  12                  0.00000     1.32628   
   375. RY*(  17) C  12                  0.00000     2.08353   
   376. RY*(  18) C  12                  0.00000     6.00801   
   377. RY*(  19) C  12                  0.00001     1.51161   
   378. RY*(  20) C  12                  0.00000     2.20057   
   379. RY*(  21) C  12                  0.00000     5.96015   
   380. RY*(  22) C  12                  0.00000     1.61993   
   381. RY*(  23) C  12                  0.00000     2.13906   
   382. RY*(  24) C  12                  0.00000     6.13757   
   383. RY*(  25) C  12                  0.00000    22.71442   
   384. RY*(  26) C  12                  0.00000     2.44609   
   385. RY*(  27) C  12                  0.00000     6.53459   
   386. RY*(  28) C  12                  0.00000     3.63836   
   387. RY*(  29) C  12                  0.00000     3.53038   
   388. RY*(  30) C  12                  0.00000     3.62420   
   389. RY*(  31) C  12                  0.00000     3.59421   
   390. RY*(  32) C  12                  0.00000     3.71547   
   391. RY*(  33) C  12                  0.00000     3.54476   
   392. RY*(  34) C  12                  0.00000     3.62876   
   393. RY*(   1) H  13                  0.00038     0.80865   
   394. RY*(   2) H  13                  0.00026     1.44663   
   395. RY*(   3) H  13                  0.00012     1.93535   
   396. RY*(   4) H  13                  0.00010     1.47479   
   397. RY*(   5) H  13                  0.00005     1.57527   
   398. RY*(   6) H  13                  0.00000     8.15370   
   399. RY*(   7) H  13                  0.00001     0.84567   
   400. RY*(   8) H  13                  0.00000     2.98335   
   401. RY*(   9) H  13                  0.00000     7.16212   
   402. RY*(  10) H  13                  0.00001     0.93071   
   403. RY*(  11) H  13                  0.00001     3.79325   
   404. RY*(  12) H  13                  0.00000     6.83195   
   405. RY*(  13) H  13                  0.00000     3.85708   
   406. RY*(  14) H  13                  0.00000     3.81645   
   407. RY*(  15) H  13                  0.00000     3.31022   
   408. RY*(  16) H  13                  0.00000     3.80932   
   409. RY*(  17) H  13                  0.00000     3.46093   
   410. RY*(   1) H  14                  0.00059     0.76771   
   411. RY*(   2) H  14                  0.00024     1.40607   
   412. RY*(   3) H  14                  0.00013     1.58233   
   413. RY*(   4) H  14                  0.00014     2.25317   
   414. RY*(   5) H  14                  0.00007     0.89342   
   415. RY*(   6) H  14                  0.00004     1.87433   
   416. RY*(   7) H  14                  0.00001     1.88642   
   417. RY*(   8) H  14                  0.00001     2.48359   
   418. RY*(   9) H  14                  0.00000     7.17312   
   419. RY*(  10) H  14                  0.00000     7.61046   
   420. RY*(  11) H  14                  0.00001     1.78605   
   421. RY*(  12) H  14                  0.00000     8.42782   
   422. RY*(  13) H  14                  0.00000     3.15896   
   423. RY*(  14) H  14                  0.00000     3.95230   
   424. RY*(  15) H  14                  0.00000     4.01052   
   425. RY*(  16) H  14                  0.00000     3.08438   
   426. RY*(  17) H  14                  0.00000     4.15619   
   427. RY*(   1) H  15                  0.00045     0.87956   
   428. RY*(   2) H  15                  0.00024     1.61770   
   429. RY*(   3) H  15                  0.00021     1.73052   
   430. RY*(   4) H  15                  0.00008     0.63981   
   431. RY*(   5) H  15                  0.00004     1.69569   
   432. RY*(   6) H  15                  0.00003     1.49190   
   433. RY*(   7) H  15                  0.00001     1.14803   
   434. RY*(   8) H  15                  0.00000     3.46953   
   435. RY*(   9) H  15                  0.00000     8.33969   
   436. RY*(  10) H  15                  0.00000     7.27231   
   437. RY*(  11) H  15                  0.00000     2.71610   
   438. RY*(  12) H  15                  0.00000     7.04440   
   439. RY*(  13) H  15                  0.00000     3.88422   
   440. RY*(  14) H  15                  0.00000     3.20458   
   441. RY*(  15) H  15                  0.00000     3.87250   
   442. RY*(  16) H  15                  0.00000     3.67730   
   443. RY*(  17) H  15                  0.00000     3.60622   
   444. RY*(   1) C  16                  0.00213     0.87656   
   445. RY*(   2) C  16                  0.00091     1.41533   
   446. RY*(   3) C  16                  0.00082     0.69853   
   447. RY*(   4) C  16                  0.00032     1.30127   
   448. RY*(   5) C  16                  0.00022     1.22005   
   449. RY*(   6) C  16                  0.00011     1.40539   
   450. RY*(   7) C  16                  0.00005     1.73646   
   451. RY*(   8) C  16                  0.00001     0.85222   
   452. RY*(   9) C  16                  0.00000     2.18560   
   453. RY*(  10) C  16                  0.00000    20.38230   
   454. RY*(  11) C  16                  0.00001     0.61014   
   455. RY*(  12) C  16                  0.00000     2.66417   
   456. RY*(  13) C  16                  0.00001     1.51462   
   457. RY*(  14) C  16                  0.00000     1.45965   
   458. RY*(  15) C  16                  0.00000     6.60816   
   459. RY*(  16) C  16                  0.00000     0.40925   
   460. RY*(  17) C  16                  0.00001     1.52105   
   461. RY*(  18) C  16                  0.00000     6.83054   
   462. RY*(  19) C  16                  0.00001     2.30259   
   463. RY*(  20) C  16                  0.00001     1.91867   
   464. RY*(  21) C  16                  0.00000     6.80780   
   465. RY*(  22) C  16                  0.00000     2.60240   
   466. RY*(  23) C  16                  0.00001     1.98226   
   467. RY*(  24) C  16                  0.00000     6.68863   
   468. RY*(  25) C  16                  0.00001     0.92748   
   469. RY*(  26) C  16                  0.00001     1.71224   
   470. RY*(  27) C  16                  0.00000     6.58519   
   471. RY*(  28) C  16                  0.00000     3.58640   
   472. RY*(  29) C  16                  0.00000     3.60087   
   473. RY*(  30) C  16                  0.00000     3.61310   
   474. RY*(  31) C  16                  0.00000     3.56667   
   475. RY*(  32) C  16                  0.00000     3.56790   
   476. RY*(  33) C  16                  0.00000     3.47953   
   477. RY*(  34) C  16                  0.00000     3.48715   
   478. RY*(   1) H  17                  0.00048     1.03087   
   479. RY*(   2) H  17                  0.00026     1.44233   
   480. RY*(   3) H  17                  0.00012     2.00276   
   481. RY*(   4) H  17                  0.00010     1.84652   
   482. RY*(   5) H  17                  0.00008     2.18959   
   483. RY*(   6) H  17                  0.00006     1.56610   
   484. RY*(   7) H  17                  0.00002     2.29644   
   485. RY*(   8) H  17                  0.00001     0.94467   
   486. RY*(   9) H  17                  0.00000     7.07062   
   487. RY*(  10) H  17                  0.00000     8.35698   
   488. RY*(  11) H  17                  0.00000     1.59246   
   489. RY*(  12) H  17                  0.00000     8.09773   
   490. RY*(  13) H  17                  0.00000     3.55219   
   491. RY*(  14) H  17                  0.00000     3.70998   
   492. RY*(  15) H  17                  0.00000     3.60140   
   493. RY*(  16) H  17                  0.00000     3.42184   
   494. RY*(  17) H  17                  0.00000     3.58184   
   495. RY*(   1) H  18                  0.00048     1.00660   
   496. RY*(   2) H  18                  0.00030     1.44904   
   497. RY*(   3) H  18                  0.00013     1.94135   
   498. RY*(   4) H  18                  0.00010     2.58978   
   499. RY*(   5) H  18                  0.00008     2.47741   
   500. RY*(   6) H  18                  0.00003     0.84160   
   501. RY*(   7) H  18                  0.00001     0.78297   
   502. RY*(   8) H  18                  0.00001     1.24502   
   503. RY*(   9) H  18                  0.00000     7.83240   
   504. RY*(  10) H  18                  0.00001     2.45415   
   505. RY*(  11) H  18                  0.00000     7.60163   
   506. RY*(  12) H  18                  0.00000     8.00301   
   507. RY*(  13) H  18                  0.00000     3.38663   
   508. RY*(  14) H  18                  0.00000     3.69371   
   509. RY*(  15) H  18                  0.00000     3.67801   
   510. RY*(  16) H  18                  0.00000     3.49812   
   511. RY*(  17) H  18                  0.00000     3.77278   
   512. RY*(   1) H  19                  0.00044     1.11007   
   513. RY*(   2) H  19                  0.00025     1.44106   
   514. RY*(   3) H  19                  0.00013     1.43320   
   515. RY*(   4) H  19                  0.00010     2.43011   
   516. RY*(   5) H  19                  0.00009     1.26349   
   517. RY*(   6) H  19                  0.00007     2.53616   
   518. RY*(   7) H  19                  0.00002     1.27269   
   519. RY*(   8) H  19                  0.00003     2.26836   
   520. RY*(   9) H  19                  0.00000     8.45552   
   521. RY*(  10) H  19                  0.00000     1.35894   
   522. RY*(  11) H  19                  0.00000     7.73047   
   523. RY*(  12) H  19                  0.00000     7.16633   
   524. RY*(  13) H  19                  0.00000     3.54059   
   525. RY*(  14) H  19                  0.00000     3.20503   
   526. RY*(  15) H  19                  0.00000     3.83191   
   527. RY*(  16) H  19                  0.00000     3.95272   
   528. RY*(  17) H  19                  0.00000     3.40438   
   529. RY*(   1)Zn  20                  0.00174     0.36875   
   530. RY*(   2)Zn  20                  0.00109     0.20531   
   531. RY*(   3)Zn  20                  0.00087     0.23003   
   532. RY*(   4)Zn  20                  0.00027     0.53591   
   533. RY*(   5)Zn  20                  0.00019     0.59912   
   534. RY*(   6)Zn  20                  0.00007     1.38223   
   535. RY*(   7)Zn  20                  0.00004     0.68590   
   536. RY*(   8)Zn  20                  0.00002     0.97061   
   537. RY*(   9)Zn  20                  0.00003     0.28254   
   538. RY*(  10)Zn  20                  0.00000   541.89492   
   539. RY*(  11)Zn  20                  0.00000     2.43650   
   540. RY*(  12)Zn  20                  0.00000    14.31186   
   541. RY*(  13)Zn  20                  0.00000    39.48850   
   542. RY*(  14)Zn  20                  0.00000   588.51227   
   543. RY*(  15)Zn  20                  0.00000     0.77431   
   544. RY*(  16)Zn  20                  0.00000     1.74402   
   545. RY*(  17)Zn  20                  0.00000    14.14917   
   546. RY*(  18)Zn  20                  0.00000    39.48492   
   547. RY*(  19)Zn  20                  0.00000     0.86812   
   548. RY*(  20)Zn  20                  0.00000     1.55215   
   549. RY*(  21)Zn  20                  0.00000     7.46074   
   550. RY*(  22)Zn  20                  0.00000     6.71903   
   551. RY*(  23)Zn  20                  0.00000     1.46232   
   552. RY*(  24)Zn  20                  0.00000     7.41991   
   553. RY*(  25)Zn  20                  0.00000     2.08835   
   554. RY*(  26)Zn  20                  0.00000     1.48198   
   555. RY*(  27)Zn  20                  0.00000     7.44275   
   556. RY*(  28)Zn  20                  0.00000    14.25107   
   557. RY*(  29)Zn  20                  0.00000     1.48039   
   558. RY*(  30)Zn  20                  0.00000     7.45695   
   559. RY*(  31)Zn  20                  0.00000    39.48534   
   560. RY*(  32)Zn  20                  0.00000     1.46460   
   561. RY*(  33)Zn  20                  0.00000     7.43728   
   562. RY*(  34)Zn  20                  0.00000     1.14132   
   563. RY*(  35)Zn  20                  0.00000     4.93645   
   564. RY*(  36)Zn  20                  0.00000    14.63865   
   565. RY*(  37)Zn  20                  0.00000     1.12887   
   566. RY*(  38)Zn  20                  0.00000     4.86323   
   567. RY*(  39)Zn  20                  0.00000    14.63795   
   568. RY*(  40)Zn  20                  0.00000     1.22043   
   569. RY*(  41)Zn  20                  0.00000     4.94363   
   570. RY*(  42)Zn  20                  0.00000    14.63694   
   571. RY*(  43)Zn  20                  0.00000     1.16918   
   572. RY*(  44)Zn  20                  0.00000     4.88951   
   573. RY*(  45)Zn  20                  0.00000    14.64508   
   574. RY*(  46)Zn  20                  0.00000     1.14512   
   575. RY*(  47)Zn  20                  0.00000     4.99109   
   576. RY*(  48)Zn  20                  0.00000    14.64502   
   577. RY*(  49)Zn  20                  0.00000    65.34360   
   578. RY*(  50)Zn  20                  0.00000     4.91850   
   579. RY*(  51)Zn  20                  0.00000    14.67693   
   580. RY*(  52)Zn  20                  0.00000     1.14029   
   581. RY*(  53)Zn  20                  0.00000     5.01243   
   582. RY*(  54)Zn  20                  0.00000    14.64776   
   583. RY*(  55)Zn  20                  0.00000     6.30475   
   584. RY*(  56)Zn  20                  0.00000     6.30452   
   585. RY*(  57)Zn  20                  0.00000     6.30591   
   586. RY*(  58)Zn  20                  0.00000     6.30561   
   587. RY*(  59)Zn  20                  0.00000     6.30406   
   588. RY*(  60)Zn  20                  0.00000     6.30928   
   589. RY*(  61)Zn  20                  0.00000     6.30685   
   590. RY*(  62)Zn  20                  0.00000     6.31383   
   591. RY*(  63)Zn  20                  0.00000     6.30656   
   592. BD*(   1) C   1 - O   2          0.02927     0.16896   
   593. BD*(   1) C   1 - N   3          0.05514     0.15244   
   594. BD*(   2) C   1 - N   3          0.36147    -0.34615  596(v),610(v),60(g),603(r)
                                                    611(v),599(v),55(g),89(v)
   595. BD*(   1) C   1 - C  16          0.03117     0.08035   
   596. BD*(   1) O   2 -Zn  20          0.38028    -0.49361  50(g),594(v),529(g),592(g)
                                                    52(g),531(g),534(g),530(g)
   597. BD*(   1) N   3 - C   4          0.01991     0.02217   
   598. BD*(   1) N   3 - H  10          0.01237     0.10580   
   599. BD*(   1) C   4 - C   5          0.06350     0.03896   
   600. BD*(   1) C   4 - H   8          0.01478     0.06922   
   601. BD*(   1) C   4 - H   9          0.01097     0.09576   
   602. BD*(   1) C   5 - O   6          0.01980     0.18091   
   603. BD*(   2) C   5 - O   6          0.38955    -0.33273  44(v),600(v),597(v),192(g)
                                                    594(r),602(g),224(g),191(g)
                                                    189(g)
   604. BD*(   1) C   5 - N   7          0.06196     0.16430   
   605. BD*(   1) N   7 - H  11          0.01458     0.10618   
   606. BD*(   1) N   7 - C  12          0.01108     0.03266   
   607. BD*(   1) C  12 - H  13          0.00302     0.14651   
   608. BD*(   1) C  12 - H  14          0.00553     0.14193   
   609. BD*(   1) C  12 - H  15          0.00911     0.12753   
   610. BD*(   1) C  16 - H  17          0.00436     0.14288   
   611. BD*(   1) C  16 - H  18          0.00441     0.14122   
   612. BD*(   1) C  16 - H  19          0.00283     0.13895   
       -------------------------------
              Total Lewis   96.31684  ( 98.2825%)
        Valence non-Lewis    1.54903  (  1.5806%)
        Rydberg non-Lewis    0.13413  (  0.1369%)
       -------------------------------
            Total unit  1   98.00000  (100.0000%)
           Charge unit  1    2.00000
 Sorting of NBOs:                   31   32   38   34   36   23   27   28   24   22
 Sorting of NBOs:                   26   25   29   30   33   39   35   37    1   11
 Sorting of NBOs:                   13    2    6   42   15   40    7   14    8    4
 Sorting of NBOs:                   45   46   47   48   49   10    9   18   21   17
 Sorting of NBOs:                   16   20   19   12   41    3    5   43   44  596
 Sorting of NBOs:                  594  603   51   52   50  597  606  599  600  595
 Sorting of NBOs:                  601  598  605  609  612  611  608  610  607  593
 Sorting of NBOs:                  604  592  602  530   87  531  537   88  529  224
 Sorting of NBOs:                   89  459  225  223  292  257  532  156  368  533
 Sorting of NBOs:                  454  273  430  309  121  535  446  328   53  410
 Sorting of NBOs:                  543  189  501  293  315  393  342  281  325  500
 Sorting of NBOs:                  399  137  451   71  171  205  547  155  444  427
 Sorting of NBOs:                  258  414   90  122  468  402  359  361  485  360
 Sorting of NBOs:                   60  536  123  365  495  247  478  345  308  199
 Sorting of NBOs:                  291  310  158  512  565  580  562  574  105  433
 Sorting of NBOs:                  124  571   56  143  371  160  364  366  448  568
 Sorting of NBOs:                  195  329  125  502  516   95  518   91  447  362
 Sorting of NBOs:                  207  374  161   92  272  521  226  534  346  228
 Sorting of NBOs:                  344  449  411  190  343  445  298   57  514  369
 Sorting of NBOs:                  513  479  394  496  363  347   99  457  193  551
 Sorting of NBOs:                  560  260  396  557  554   55  173  432  326  196
 Sorting of NBOs:                  157  377  456  311  159  460  548  483  235  231
 Sorting of NBOs:                   63  397  194  412  192  488  266  227  428  380
 Sorting of NBOs:                  198   72  334  349   59   54  191  431  299  294
 Sorting of NBOs:                  367   93  469  351  261   58  429  450  230  544
 Sorting of NBOs:                  327  316   97  420  370  168  142  197  481   94
 Sorting of NBOs:                  415  416  330  332  463  395  497  164  262  229
 Sorting of NBOs:                  170  466  259  480  163  203  179  295  296  375
 Sorting of NBOs:                  553  128  102  313  381  162  232  452  134  482
 Sorting of NBOs:                  263  378  264  372  413  519  484  462  126  267
 Sorting of NBOs:                   62  166  200   61  129   68  297   67  515  242
 Sorting of NBOs:                  539  214  136  384  204  504  499  180  127  417
 Sorting of NBOs:                  131  282  140  279  517  276   66  270  498  312
 Sorting of NBOs:                  465  167   65  174  455  208  132  437  165  188
 Sorting of NBOs:                  106  400  248  425  133   80  233  338   78  109
 Sorting of NBOs:                  422   74  239  177  234   64   82  440  525   81
 Sorting of NBOs:                  112  341  407  245  221  216  183  236  103  357
 Sorting of NBOs:                  507  321  218  528  182   84  303  493  184  354
 Sorting of NBOs:                  324  304  217  409  434  322  476  477  510  185
 Sorting of NBOs:                  278  222  355  387  524  187  391  490  474   83
 Sorting of NBOs:                  320  475  494  471  389  472  337  492  186  443
 Sorting of NBOs:                  331  473  307  219  388  392  386  202   86  442
 Sorting of NBOs:                  509  508  358  491  390  348  148  339  323   85
 Sorting of NBOs:                  314  306  340  151  511  356  403  287  408  406
 Sorting of NBOs:                  268  289  526  130  305  284  152  405  441   98
 Sorting of NBOs:                  149  439  150  145  423  527  220  265  424  290
 Sorting of NBOs:                  286  285  154  139  426  275  288  153   96  238
 Sorting of NBOs:                  100  115  255  111  118  256  254  251  566  572
 Sorting of NBOs:                  578  120  114  563  117  569  210  575  581  253
 Sorting of NBOs:                  241  250   77  116  119  252  178  379  376  181
 Sorting of NBOs:                  382  169  587  584  583  586  585  591  589  588
 Sorting of NBOs:                  373  590  175  172  385  470  211  458  467  550
 Sorting of NBOs:                  201   79  464  461  404  215   73   76   70  209
 Sorting of NBOs:                  213  212  438  486   75  401  523  418  436  206
 Sorting of NBOs:                  319  552  561  555  558  549  505  419  336  522
 Sorting of NBOs:                  335  503  318  352  317  350  506  489  302  398
 Sorting of NBOs:                  301  300  353  435  487  421  520  333  274  280
 Sorting of NBOs:                  147  135  277   69  138  271  283  141  144  110
 Sorting of NBOs:                  243  113  104  246  107  240  249  237  101  545
 Sorting of NBOs:                  556  540  570  567  564  576  573  582  579  453
 Sorting of NBOs:                  176  383  269  146  546  559  541  108  244  577
 Sorting of NBOs:                  538  542
 Reordering of NBOs for storage:    31   32   38   34   36   23   27   28   24   22
 Reordering of NBOs for storage:    26   25   29   30   33   39   35   37    1   11
 Reordering of NBOs for storage:    13    2    6   42   15   40    7   14    8    4
 Reordering of NBOs for storage:    45   46   47   48   49   10    9   18   21   17
 Reordering of NBOs for storage:    16   20   19   12   41    3    5   43   44  596
 Reordering of NBOs for storage:   594  603   51   52   50  597  606  599  600  595
 Reordering of NBOs for storage:   601  598  605  609  612  611  608  610  607  593
 Reordering of NBOs for storage:   604  592  602  530   87  531  537   88  529  224
 Reordering of NBOs for storage:    89  459  225  223  292  257  532  156  368  533
 Reordering of NBOs for storage:   454  273  430  309  121  535  446  328   53  410
 Reordering of NBOs for storage:   543  189  501  293  315  393  342  281  325  500
 Reordering of NBOs for storage:   399  137  451   71  171  205  547  155  444  427
 Reordering of NBOs for storage:   258  414   90  122  468  402  359  361  485  360
 Reordering of NBOs for storage:    60  536  123  365  495  247  478  345  308  199
 Reordering of NBOs for storage:   291  310  158  512  565  580  562  574  105  433
 Reordering of NBOs for storage:   124  571   56  143  371  160  364  366  448  568
 Reordering of NBOs for storage:   195  329  125  502  516   95  518   91  447  362
 Reordering of NBOs for storage:   207  374  161   92  272  521  226  534  346  228
 Reordering of NBOs for storage:   344  449  411  190  343  445  298   57  514  369
 Reordering of NBOs for storage:   513  479  394  496  363  347   99  457  193  551
 Reordering of NBOs for storage:   560  260  396  557  554   55  173  432  326  196
 Reordering of NBOs for storage:   157  377  456  311  159  460  548  483  235  231
 Reordering of NBOs for storage:    63  397  194  412  192  488  266  227  428  380
 Reordering of NBOs for storage:   198   72  334  349   59   54  191  431  299  294
 Reordering of NBOs for storage:   367   93  469  351  261   58  429  450  230  544
 Reordering of NBOs for storage:   327  316   97  420  370  168  142  197  481   94
 Reordering of NBOs for storage:   415  416  330  332  463  395  497  164  262  229
 Reordering of NBOs for storage:   170  466  259  480  163  203  179  295  296  375
 Reordering of NBOs for storage:   553  128  102  313  381  162  232  452  134  482
 Reordering of NBOs for storage:   263  378  264  372  413  519  484  462  126  267
 Reordering of NBOs for storage:    62  166  200   61  129   68  297   67  515  242
 Reordering of NBOs for storage:   539  214  136  384  204  504  499  180  127  417
 Reordering of NBOs for storage:   131  282  140  279  517  276   66  270  498  312
 Reordering of NBOs for storage:   465  167   65  174  455  208  132  437  165  188
 Reordering of NBOs for storage:   106  400  248  425  133   80  233  338   78  109
 Reordering of NBOs for storage:   422   74  239  177  234   64   82  440  525   81
 Reordering of NBOs for storage:   112  341  407  245  221  216  183  236  103  357
 Reordering of NBOs for storage:   507  321  218  528  182   84  303  493  184  354
 Reordering of NBOs for storage:   324  304  217  409  434  322  476  477  510  185
 Reordering of NBOs for storage:   278  222  355  387  524  187  391  490  474   83
 Reordering of NBOs for storage:   320  475  494  471  389  472  337  492  186  443
 Reordering of NBOs for storage:   331  473  307  219  388  392  386  202   86  442
 Reordering of NBOs for storage:   509  508  358  491  390  348  148  339  323   85
 Reordering of NBOs for storage:   314  306  340  151  511  356  403  287  408  406
 Reordering of NBOs for storage:   268  289  526  130  305  284  152  405  441   98
 Reordering of NBOs for storage:   149  439  150  145  423  527  220  265  424  290
 Reordering of NBOs for storage:   286  285  154  139  426  275  288  153   96  238
 Reordering of NBOs for storage:   100  115  255  111  118  256  254  251  566  572
 Reordering of NBOs for storage:   578  120  114  563  117  569  210  575  581  253
 Reordering of NBOs for storage:   241  250   77  116  119  252  178  379  376  181
 Reordering of NBOs for storage:   382  169  587  584  583  586  585  591  589  588
 Reordering of NBOs for storage:   373  590  175  172  385  470  211  458  467  550
 Reordering of NBOs for storage:   201   79  464  461  404  215   73   76   70  209
 Reordering of NBOs for storage:   213  212  438  486   75  401  523  418  436  206
 Reordering of NBOs for storage:   319  552  561  555  558  549  505  419  336  522
 Reordering of NBOs for storage:   335  503  318  352  317  350  506  489  302  398
 Reordering of NBOs for storage:   301  300  353  435  487  421  520  333  274  280
 Reordering of NBOs for storage:   147  135  277   69  138  271  283  141  144  110
 Reordering of NBOs for storage:   243  113  104  246  107  240  249  237  101  545
 Reordering of NBOs for storage:   556  540  570  567  564  576  573  582  579  453
 Reordering of NBOs for storage:   176  383  269  146  546  559  541  108  244  577
 Reordering of NBOs for storage:   538  542
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  BD  LP  BD  BD  BD  BD  LP  LP  LP  LP  LP  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  LP  BD  BD  LP  LP  BD* BD* BD* LP* LP* LP* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 1\1\GINC-LONG-70A4001LUX\SP\RB3PW91\6-311++G(3df,3pd)\C5H10N2O2Zn1(2+)
 \LONG\28-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom
 =connectivity\\5h8x\\2,1\C,0,-2.794722,1.970478,-2.322115\O,0,-2.12636
 3,0.904663,-2.15223\N,0,-2.219342,3.206211,-2.256453\C,0,-0.776868,3.4
 14398,-2.111622\C,0,-0.291757,3.505355,-0.658402\O,0,-0.763469,2.73066
 7,0.240171\N,0,0.706075,4.387572,-0.427834\H,0,-0.242649,2.538988,-2.5
 07969\H,0,-0.489167,4.303938,-2.682973\H,0,-2.814395,4.019598,-2.36167
 8\H,0,1.06152,4.924444,-1.211311\C,0,1.470904,4.443036,0.833371\H,0,2.
 049759,5.370734,0.853104\H,0,0.779566,4.443688,1.682238\H,0,2.147025,3
 .581429,0.891764\C,0,-4.27824,1.915065,-2.631808\H,0,-4.422053,1.42546
 5,-3.602088\H,0,-4.780167,1.30035,-1.877694\H,0,-4.75046,2.902076,-2.6
 66205\Zn,0,-0.682132,0.115577,-0.657958\\Version=ES64L-G09RevD.01\Stat
 e=1-A\HF=-2235.1298028\RMSD=6.121e-09\Dipole=0.9865358,-0.2423053,-0.2
 724328\Quadrupole=3.5153665,11.9221937,-15.4375602,5.7985358,13.286526
 2,-4.1274751\PG=C01 [X(C5H10N2O2Zn1)]\\@


 QED = W**5 (WHICH WAS WHAT WE WANTED)
 Job cpu time:       0 days  1 hours  3 minutes  7.9 seconds.
 File lengths (MBytes):  RWF=    194 Int=      0 D2E=      0 Chk=     14 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 28 15:18:52 2020.
